Information card for entry 1507649

Structure parameters

• Formula: C37 H25 B N6 O
• Calculated formula: C37 H25 B N6 O
• SMILES: O(c1cc(ccc1)C)[B]12[n]3c4c5ccccc5c3=Nc3c5ccccc5c(n13)N=c1c3ccccc3c(n21)=N4.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: 12.7554 ± 0.0006 Å
• b: 13.8025 ± 0.0005 Å
• c: 16.3892 ± 0.0008 Å
• α: 90°
• β: 91.924 ± 0.002°
• γ: 90°
• Cell volume: 2883.8 ± 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: 0.1794
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No