Information card for entry 4324973

Structure parameters

• Formula: C6 H36 B20 O2
• Calculated formula: C6 H36 B20 O2
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%119[BH]978[BH]76([BH]35([BH]34%10[BH]12([H]%11)[H]3)[H]7)([H]9)OC1CCC(CC1)O[BH]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: Syntheses and Surprising Regioselectivity of 5- and 6-Substituted Decaboranyl Ethers via the Nucleophilic Attack of Alcohols on 6- and 5-Halodecaboranes
• Authors of publication: William C. Ewing; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4054 - 4064
• a: 16.6 ± 0.002 Å
• b: 6.6881 ± 0.0009 Å
• c: 10.1106 ± 0.0014 Å
• α: 90°
• β: 91.691 ± 0.003°
• γ: 90°
• Cell volume: 1122 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No