Information card for entry 4306479

Structure parameters

• Formula: B10 H13 I
• Calculated formula: B10 H13 I
• SMILES: I[B]1234[BH]567[BH]89%10[BH]%11%125[BH]5%138[BH]8%12([BH]27%11[H]4)[BH]25([BH]%10%13([BH]169[H]3)[H]2)[H]8
• Title of publication: Crystallographic Characterizations and New High-Yield Synthetic Routes for the Complete Series of 6-X-B10H13 Halodecaboranes (X = F, Cl, Br, I) via Superacid-Induced Cage-Opening Reactions ofcloso-B10H102-
• Authors of publication: William C. Ewing; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8580 - 8582
• a: 7.1901 ± 0.0008 Å
• b: 14.5748 ± 0.0014 Å
• c: 9.7539 ± 0.0011 Å
• α: 90°
• β: 103.429 ± 0.003°
• γ: 90°
• Cell volume: 994.21 ± 0.18 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 3
• 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: 0.0315
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No