Information card for entry 4314929

Structure parameters

• Formula: B10 H13 I
• Calculated formula: B10 H13 I
• SMILES: I[B]1234[BH]567[BH]891[BH]1%105[BH]5%116[BH]6%10([BH]%1091[BH]28([H]4)[H]%10)[BH]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: 12.803 ± 0.003 Å
• b: 7.2932 ± 0.0015 Å
• c: 10.874 ± 0.002 Å
• α: 90°
• β: 92.308 ± 0.005°
• γ: 90°
• Cell volume: 1014.5 ± 0.4 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 3
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No