Information card for entry 7211186

Structure parameters

• Common name: p-HOPhO-BsubPc
• Chemical name: (4-Hydroxyphenolato)(subphthalocyaninato)boron
• Formula: C30 H17 B N6 O2
• Calculated formula: C30 H17 B N6 O2
• SMILES: O(c1ccc(O)cc1)[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51
• 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: 9.845 ± 0.0009 Å
• b: 11.2012 ± 0.001 Å
• c: 12.2165 ± 0.001 Å
• α: 107.938 ± 0.002°
• β: 106.262 ± 0.002°
• γ: 101.412 ± 0.002°
• Cell volume: 1169.37 ± 0.18 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No