Information card for entry 7205471

Structure parameters

• Formula: C31 H19 B N6 O
• Calculated formula: C31 H19 B N6 O
• SMILES: O(c1ccc(cc1)C)[B]12n3c4N=c5[n]2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51
• Title of publication: Observations regarding the crystal structures of non-halogenated phenoxyboronsubphthalocyanines having para substituents on the phenoxy group
• Authors of publication: Paton, Andrew S.; Morse, Graham E.; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 914
• a: 10.1555 ± 0.0003 Å
• b: 10.9258 ± 0.0004 Å
• c: 11.7215 ± 0.0004 Å
• α: 86.353 ± 0.0017°
• β: 78.496 ± 0.002°
• γ: 66.987 ± 0.0018°
• Cell volume: 1172.88 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0651
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No