Information card for entry 7211184

Structure parameters

• Common name: p-HOPhO-BsubPc
• Chemical name: (4-Hydroxyphenolato)(subphthalocyaninato)boron
• Formula: C37 H25 B N6 O2
• Calculated formula: C37 H25 B N6 O2
• SMILES: O(c1ccc(O)cc1)[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51.c1(ccccc1)C
• 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: 16.211 ± 0.0011 Å
• b: 9.4838 ± 0.0006 Å
• c: 20.4044 ± 0.0014 Å
• α: 90°
• β: 110.991 ± 0.004°
• γ: 90°
• Cell volume: 2928.8 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No