Information card for entry 1507648

Structure parameters

• Formula: C31 H19 B N6 O
• Calculated formula: C31 H19 B N6 O
• SMILES: O(c1cc(ccc1)C)[B]12n3c4N=c5n2c(=Nc2[n]1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51
• 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: 12.7992 ± 0.0004 Å
• b: 13.6438 ± 0.0003 Å
• c: 14.6775 ± 0.0006 Å
• α: 90°
• β: 107.472 ± 0.0014°
• γ: 90°
• Cell volume: 2444.87 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1528
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No