Information card for entry 4510399

Structure parameters

• Common name: Br-Cl12BsubPc benzene solvate
• Chemical name: Bromido(dodecachlorosubphthalocyaninato)boron(III)(benzene)
• Formula: C30 H6 B Br Cl12 N6
• Calculated formula: C30 H6 B Br Cl12 N6
• SMILES: [B]12([n]3c4c5c(c(c(c(c5c3=Nc3c5c(c(N=c6n1c(=N4)c1c(Cl)c(c(c(c61)Cl)Cl)Cl)n23)c(c(c(c5Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Br.c1ccccc1
• Title of publication: Crystal and Solid-State Arrangement Trends of Halogenated Boron Subphthalocyanines
• Authors of publication: Morse, Graham E.; Gong, Ivan; Kawar, Yazan; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2138
• a: 8.6087 ± 0.0006 Å
• b: 17.1155 ± 0.0017 Å
• c: 12.3063 ± 0.0012 Å
• α: 90°
• β: 107.67 ± 0.006°
• γ: 90°
• Cell volume: 1727.7 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No