Information card for entry 4306536

Structure parameters

• Formula: C31 H23 B N2 S
• Calculated formula: C31 H23 B N2 S
• Title of publication: Optical Effects of S-Oxidation and Mn+ Binding in meso-Thienyl Dipyrrin Systems and of Stepwise Bromination of 4,4-Difluoro-8-(2,5-dibromo-3-thienyl)-4-bora-3a,4a-diaza-s-indacene
• Authors of publication: Shin Hei Choi; Kibong Kim; June Jeon; Bhupal Meka; Daniela Bucella; Keliang Pang; Snehadrinarayan Khatua; Junseong Lee; David G. Churchill
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11071 - 11083
• a: 10.2174 ± 0.0014 Å
• b: 10.5972 ± 0.0014 Å
• c: 12.9493 ± 0.0016 Å
• α: 69.787 ± 0.002°
• β: 77.364 ± 0.002°
• γ: 66.53 ± 0.002°
• Cell volume: 1201.5 ± 0.3 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No