Information card for entry 4330390

Structure parameters

• Chemical name: 1-phenyl-4-(2',4',6'-trimethylbenzyl)-1,2-dicarba-closo- dodecaborane(10)
• Formula: C17 H26 B10
• Calculated formula: C17 H26 B10
• SMILES: [C]1234([CH]567[BH]891[B]1%102([BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)c1c(cc(cc1C)C)C)c1ccccc1
• 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: 8.7657 ± 0.0002 Å
• b: 16.2504 ± 0.0004 Å
• c: 14.3061 ± 0.0003 Å
• α: 90°
• β: 105.262 ± 0.001°
• γ: 90°
• Cell volume: 1965.98 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0487
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No