Information card for entry 4510402

Structure parameters

• Common name: Cl-Cl12BsubPc toluene solvate
• Chemical name: Chlorodo(dodecachlorosubphthalocyaninato)boron(III)(toluene)
• Formula: C31 H8 B Cl13 N6
• Calculated formula: C31 H8 B Cl13 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: 8.5071 ± 0.0004 Å
• b: 16.7281 ± 0.0004 Å
• c: 12.8155 ± 0.0006 Å
• α: 90°
• β: 106.602 ± 0.0016°
• γ: 90°
• Cell volume: 1747.72 ± 0.12 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No