Information card for entry 7211185

Structure parameters

• Common name: m-HOPhO-BsubPc
• Chemical name: (3-Hydroxyphenolato)(subphthalocyaninato)boron
• Formula: C30.69 H19 B Cl1.38 N6 O2.31
• Calculated formula: C30.69 H19 B Cl1.38 N6 O2.31
• 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: 8.9397 ± 0.0005 Å
• b: 12.8974 ± 0.0008 Å
• c: 13.0121 ± 0.0007 Å
• α: 105.828 ± 0.003°
• β: 109.874 ± 0.003°
• γ: 99.661 ± 0.003°
• Cell volume: 1299.94 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0697
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No