Information card for entry 4306534

Structure parameters

• Formula: C17 H11 B F2 N2 S
• Calculated formula: C17 H11 B F2 N2 S
• SMILES: [B]1(F)(F)[n]2cccc2=C(c2n1ccc2)c1csc2c1cccc2
• 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: 10.6063 ± 0.0008 Å
• b: 15.1578 ± 0.0012 Å
• c: 9.2338 ± 0.0007 Å
• α: 90°
• β: 92.587 ± 0.002°
• γ: 90°
• Cell volume: 1483 ± 0.2 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 6
• 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: 0.1076
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No