Information card for entry 4027014

Structure parameters

• Formula: C30 H16 B Cl N6 O3 S
• Calculated formula: C30 H16 B Cl N6 O3 S
• SMILES: Clc1ccc(S(=O)(=O)O[B]23n4c5N=c6n3c(=Nc3[n]2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)cc1
• 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: 8.6104 ± 0.0003 Å
• b: 12.0076 ± 0.0004 Å
• c: 12.6012 ± 0.0006 Å
• α: 93.8835 ± 0.0017°
• β: 104.724 ± 0.0017°
• γ: 100.18 ± 0.0015°
• Cell volume: 1231.5 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No