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(Dodecafluorosubphthalocyaninato)(4-methylphenolato)boron(III).

ABSTRACT: In the title compound, C(31)H(7)BF(12)N(6)O, mol-ecules are arranged into one-dimensional columns with an inter-molecular B?B distance of 5.3176?(8)?Å. Bowl-shaped mol-ecules are arranged within the columns in a concave bowl-to-ligand arrangement separated by a ring centroid distance of 3.532?(2)?Å between the benzene ring of the 4-methyl-phen-oxy ligand and one of the three five-membered rings of a symmetry-related mol-ecule.

PROVIDER: S-EPMC3011663 | BioStudies |

REPOSITORIES: biostudies

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Bromido(dodecafluorosubphthalo-cyaninato)boron(III).

Project description:The title compound, C(24)BBrF(12)N(6) or Br-F(12)BsubPc (BsubPc is boronsubphtalocyanine), has a bowl-shaped structure with an approximate mol-ecular C(3v) symmetry characteristic of boronsubphthalocyanine compounds. In the crystal, mol-ecules are arranged in one-dimensional columns and the boron-subphthalocyanine units within each column are offset and angled in a bowl-to-ligand packing arrangement such that the axial Br atom rests in the aromatic concaved bowl of the neighboring subphthalocyanine with an inter-molecular Br?B distance of 3.721?(3)?Å.

| S-EPMC3011383 | BioStudies

6-(4-Chloro-phen-yl)-3-methyl-imidazo[2,1-b]thia-zole.

Project description:In the title compound, C12H9ClN2S, the imidazo[2,1-b]thia-zole fragment is planar (r.m.s. deviation = 0.003?Å), and the benzene ring is twisted slightly [by 5.65?(6)°] relative to this moiety. In the crystal, mol-ecules are linked by ?-? stacking inter-actions into columns along [010]. The mol-ecules within the columns are arranged alternatively by their planar rotation of 180°. Thus, in the columns, there are the two types of ?-? stacking inter-actions, namely, (i) between two imidazo[2,1-b]thia-zole fragments [inter-planar distance = 3.351?(2)?Å] and (ii) between an imidazo[2,1-b]thia-zole fragment and the phenyl ring [inter-planar distance = 3.410?(5)?Å]. There are no short contacts between the columns.

| S-EPMC3884351 | BioStudies

Crystal structure of 1-ethyl-5-iodo-indolin-2-one.

Project description:In the title indolinone derivative, C10H10INO, all the non-H atoms, except the terminal methyl C atom, are almost coplanar. The mol-ecules are arranged into columns extending along the a-axis direction and inter-act with the mol-ecules in adjacent columns via C-H?O hydrogen bonds [H?O distance = 2.57?(3)?Å] and I?I short contacts of 3.8986?(3)?Å. A one-dimensional zigzag iodine chain along the a axis is apparent between two neighbouring columns.

| S-EPMC4459328 | BioStudies

(2,2'-Bipyridine-?N,N')tetra-bromidoplatinum(IV).

Project description:In the title complex, [PtBr(4)(C(10)H(8)N(2))], the Pt(IV) ion has a slightly distorted octa-hedral coordination defined by two N atoms of the chelating 2,2'-bipyridine ligand and four bromide ions. As a result of the different trans effects of the N and Br atoms, the Pt-Br bonds trans to the N atom are slightly shorter than those to mutually trans Br atoms. In the crystal structure, the mol-ecules are arranged in a V-shaped packing pattern along the b axis and stacked in columns along the a axis. In the columns, several inter-molecular ?-? inter-actions between the pyridine rings are present. The shortest ring centroid-centroid distance is 3.921?(6)?Å, with a dihedral angle of 1.6?(5)° between the ring planes. The complexes are connected by C-H?Br hydrogen bonds, forming chains along the b axis.

| S-EPMC2983281 | BioStudies

Crystal structure of phenyl N-(3,5-di-methyl-phenyl)carbamate.

Project description:The asymmetric unit of the title compound, C15H15NO2, contains two independent mol-ecules (A and B). The di-methyl-phenyl ring, the phenyl ring and the central carbamate N-C(=O)-O group are not coplanar. In mol-ecule A, the di-methyl-phenyl and phenyl rings are inclined to the carbamate group mean plane by 27.71?(13) and 71.70?(4)°, respectively, and to one another by 84.53?(13)°. The corresponding dihedral angles in mol-ecule B are 34.33?(11), 66.32?(13) and 85.48?(12)°, respectively. In the crystal, the A and B mol-ecules are arranged alternately linked through N-H?O(carbon-yl) hydrogen bonds, forming -A-B-A-B- chains, which extend along [100]. Within the chains and linking neighbouring chains there are C-H?? inter-actions present, forming columns along the a-axis direction. The columns are linked by offset ?-? stacking inter-actions, forming a three-dimensional network [shortest centroid-centroid distance = 3.606?(1)?Å].

2017-01-01 | S-EPMC5458307 | BioStudies

(E)-4-[7-(2,3-Di-hydro-thieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzo-thia-diazol-4-yl]-2-[(neo-pentyl-imino)-meth-yl]phenol.

Project description:In the title mol-ecule, C24H23N3O3S2, the benzo-thia-diazole ring system is essentially planar, with an r.m.s. deviation of 0.020?(8)?Å. The thio-phene and hy-droxy-substitiuted rings form dihedral angles of 23.43?(9) and 35.45?(9)°, respectively, with the benzo-thia-diazole ring system. An intra-molecular O-H?N hydrogen bond is observed. In the crystal, weak C-H?O hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distance = 3.880?(3)?Å] link mol-ecules into chains along [100]. In addition, there are short S?S contacts [3.532?(3)?Å] which link these chains, forming a two-dimensional network parallel to (010).

| S-EPMC4158547 | BioStudies

5,10,15,20-Tetra-kis(1-methyl-pyridinium-4-yl)porphyrin tetra-iodide tetra-hydrate.

Project description:The asymmetric unit of the title compound, C(44)H(38)N(8) (2+)·4I(-)·4H(2)O, comprises two halves of non-equivalent cations of 5,10,15,20-tetra-kis-(1-methyl-pyridinium)porphyrin (with the full mol-ecule of each completed by the application of inversion symmetry), four charge balancing iodide anions and four water mol-ecules of crystallization (two water mol-ecules are fully occupied and four mol-ecules have a site occupancy of 50%). The porphyrin cations are arranged into supramolecular columns parallel to the b axis, mediated by ?-? [centroid-centroid distance = 3.762?(4)?Å] and C-H?? supra-molecular inter-actions [C?centroid distance = 3.522?(7)?Å, C-H?centroid = 128°], leading to the formation of columns parallel to the b axis. The close packing leads to the presence of a one-dimensional channel filled with partially occupied water mol-ecules engaged in O-H?O and O-H?I hydrogen bonds.

2011-01-01 | S-EPMC3238830 | BioStudies

(2,3,7,8,12,13,17,18-Octa-ethyl-porphyrinato-?(4)N)cobalt(II)-2-nitro-benzaldehyde (1/2).

Project description:The asymmetric unit of the title compound, [Co(C(36)H(44)N(4))]·2C(7)H(5)NO(3), is composed of one half of the complex, arranged about an inversion center, and a complete 2-nitro-benzaldehyde (NBA) mol-ecule. The structure consists of columns that contain inter-leaved mol-ecules of NBA and [Co(II)(OEP)] (OEP is 2,3,7,8,12,13,17,18-octa-ethyl-porphyrin), which are stacked along the a axis. The Co(II) atom is involved in a ? inter-action with the ring of the NBA mol-ecule with a centroid-metal distance of 3.508?(6)?Å. There is an intra-molecular C-H?O hydrogen bond in the NBA mol-ecule.

| S-EPMC3435623 | BioStudies

3-Methyl-benzo[1,2-c:5,4-c']dichromen-6(8H)-one.

Project description:The title compound, C21H14O3, crystallizes with eight independent mol-ecules (A-H) in the asymmetric unit which are arranged in four groups of two mol-ecules each (AB, CD, EF and GH). In each mol-ecule, the pyran-2-one ring is planar (r.m.s. deviations vary from 0.001 to 0.017?Å), while the pyran ring has a screw-boat conformation. In the crystal, mol-ecules stack in two columns, along the [10-1] direction, composed of mol-ecules C, B, E and G, and D, A, F and H. Mol-ecules A and F are linked via C-H?O hydrogen bonds. In addition, there are a number of C-H?? contacts present involving all of the mol-ecules. These inter-actions result in the formation of a three-dimensional network.

| S-EPMC4158523 | BioStudies

2-Isobutyl-6-(4-meth-oxy-phen-yl)imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C(15)H(17)N(3)OS, the dihedral angle between the statistically planar imidazo[2,1-b][1,3,4]thia-dia-zole fused-ring system (r.m.s. deviation = 0.002?Å) and the methyoxbenzene ring is 4.52?(6)°. In the crystal, mol-ecules are arranged into columns and stacked down the a axis. The crystal structure is stabilized by weak C-H?? and ?-? inter-actions [centroid-centroid separations = 3.6053?(8) and 3.7088?(7)?Å].

2011-01-01 | S-EPMC3051798 | BioStudies

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