Information card for entry 1507651

Structure parameters

• Formula: C38 H27 B N6 O
• Calculated formula: C38 H27 B N6 O
• SMILES: O(c1cc(c(cc1)C)C)[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51.c1ccccc1
• Title of publication: One Well-Placed Methyl Group Increases the Solubility of Phenoxy Boronsubphthalocyanine Two Orders of Magnitude
• Authors of publication: Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: Industrial & Engineering Chemistry Research
• Year of publication: 2012
• Journal volume: 51
• Journal issue: 18
• Pages of publication: 6290
• a: 12.3006 ± 0.0004 Å
• b: 13.8287 ± 0.0007 Å
• c: 17.4739 ± 0.0007 Å
• α: 90°
• β: 90.754 ± 0.002°
• γ: 90°
• Cell volume: 2972.1 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1557
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.2322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No