Information card for entry 4510403

Structure parameters

• Common name: Br-Cl12BsubPc toluene solvate
• Chemical name: Bromido(dodecachlorosubphthalocyaninato)boron(III)(toluene)
• Formula: C34.5 H12 B Br Cl12 N6
• Calculated formula: C34.5 H12 B Br Cl12 N6
• 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: 8.6097 ± 0.0005 Å
• b: 14.8531 ± 0.0009 Å
• c: 15.6559 ± 0.001 Å
• α: 79.815 ± 0.003°
• β: 74.727 ± 0.003°
• γ: 88.451 ± 0.003°
• Cell volume: 1900.5 ± 0.2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No