Information card for entry 4027011

Structure parameters

• Formula: C31 H19 B N6 O3 S
• Calculated formula: C31 H19 B N6 O3 S
• SMILES: S(=O)(=O)(O[B]12n3c4N=c5n2c(=Nc2[n]1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51)c1ccc(cc1)C
• Title of publication: Pseudohalides of Boron Subphthalocyanine
• Authors of publication: Andrew S. Paton; Graham E. Morse; David Castelino; Timothy P. Bender
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2531 - 2536
• a: 8.7086 ± 0.0005 Å
• b: 11.9726 ± 0.0006 Å
• c: 12.5052 ± 0.0007 Å
• α: 93.149 ± 0.003°
• β: 105.062 ± 0.003°
• γ: 100.435 ± 0.003°
• Cell volume: 1231.07 ± 0.12 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1436
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No