Information card for entry 4085295

Structure parameters

• Formula: C2 H9 B8 Br
• Calculated formula: C2 H9 B8 Br
• SMILES: Br[B]1234[BH]567[CH]89[BH]%10%115[CH]5%12%13[BH]%141([BH]8%11%12[BH]379%14)[BH]4%13[BH]26%105
• Title of publication: Simple Synthesis, Halogenation, and Rearrangement ofcloso-1,6-C2B8H10
• Authors of publication: Bakardjiev, Mario; Štíbr, Bohumil; Holub, Josef; Padělková, Zdenka; Růžička, Aleš
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 2
• Pages of publication: 450
• a: 12.087 ± 0.0005 Å
• b: 11.422 ± 0.0009 Å
• c: 12.2411 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1689.98 ± 0.19 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No