Information card for entry 7211188

Structure parameters

• Common name: o-HOPhO-BsubPc
• Chemical name: (2-Hydroxyphenolato)(subphthalocyaninato)boron
• Formula: C30 H17 B N6 O2
• Calculated formula: C30 H17 B N6 O2
• SMILES: O(c1c(O)cccc1)[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: 23.4583 ± 0.0004 Å
• b: 11.7386 ± 0.0002 Å
• c: 19.4923 ± 0.0005 Å
• α: 90°
• β: 120.188 ± 0.001°
• γ: 90°
• Cell volume: 4639.6 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0552
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No