Information card for entry 4306535

Structure parameters

• Formula: C24.5 H17 B N2 S4
• Calculated formula: C24.725 H17 B N2 S4
• 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: 8.3246 ± 0.0001 Å
• b: 9.0214 ± 0.0001 Å
• c: 29.4217 ± 0.0005 Å
• α: 90°
• β: 94.668 ± 0.001°
• γ: 90°
• Cell volume: 2202.23 ± 0.05 ų
• Cell temperature: 569 ± 2 K
• Ambient diffraction temperature: 569 ± 2 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: 0.0552
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No