Information card for entry 4306532

Structure parameters

• Formula: C13 H3 B Br6 F2 N2 S
• Calculated formula: C13 H3 B Br6 F2 N2 S
• SMILES: [B]1(F)(F)[n]2c(c(cc2=C(c2n1c(c(c2)Br)Br)c1cc(sc1Br)Br)Br)Br
• 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: 9.105 ± 0.002 Å
• b: 10.694 ± 0.003 Å
• c: 10.835 ± 0.003 Å
• α: 113.405 ± 0.004°
• β: 99.852 ± 0.003°
• γ: 90.766 ± 0.004°
• Cell volume: 950 ± 0.4 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 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: 0.1086
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No