Information card for entry 7211183

Structure parameters

• Common name: m-HOPhO-BsubPc
• Chemical name: (3-Hydroxyphenolato)(subphthalocyaninato)boron
• Formula: C45 H32 B N6 O2
• Calculated formula: C45 H32 B N6 O2
• Title of publication: The influence of strong and weak hydrogen bonds on the solid state arrangement of hydroxy-containing boron subphthalocyanines
• Authors of publication: Virdo, Jessica D.; Crandall, Laura; Dang, Jeremy D.; Fulford, Mabel V.; Lough, Alan J.; Durfee, William S.; Bender, Timothy P.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 42
• Pages of publication: 8578
• a: 32.393 ± 0.003 Å
• b: 10.8402 ± 0.0012 Å
• c: 20.303 ± 0.002 Å
• α: 90°
• β: 96.286 ± 0.002°
• γ: 90°
• Cell volume: 7086.5 ± 1.2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No