Information card for entry 4314930

Structure parameters

• Formula: B10 Br H13
• Calculated formula: B10 Br H13
• SMILES: Br[B]1234[BH]567[BH]891[BH]1%105[BH]5%116[BH]6%10([BH]%1091[BH]28([H]4)[H]%10)[BH3]15([BH]37%11[H]1)[H]6
• Title of publication: Efficient Syntheses of 5-X-B10H13 Halodecaboranes via the Photochemical (X = I) and/or Base-Catalyzed (X = Cl, Br, I) Isomerization Reactions of 6-X-B10H13
• Authors of publication: William C. Ewing; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1983 - 1994
• a: 11.214 ± 0.007 Å
• b: 12.815 ± 0.014 Å
• c: 13.507 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1941 ± 3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No