Information card for entry 4330388

Structure parameters

• Chemical name: nido-6-tolyldecaborane(13)
• Formula: C7 H20 B10
• Calculated formula: C7 H20 B10
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%119[BH]978[B]76([BH]35([BH]34%10[BH]12([H]3)[H]%11)[H]7)([H]9)c1ccc(C)cc1
• Title of publication: Acid-Induced Opening of [closo-B10H10]2- as a New Route to 6-Substituted nido-B10H13 Decaboranes and Related Carboranes
• Authors of publication: Oleg Bondarev; Yulia V. Sevryugina; Satish S. Jalisatgi; M. Frederick Hawthorne
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9935 - 9942
• a: 9.1729 ± 0.0003 Å
• b: 14.8504 ± 0.0004 Å
• c: 20.0887 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2736.51 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0797
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No