Information card for entry 4318107

Structure parameters

• Formula: C12 H28 B10 Cl2 I Mo N O3 S2
• Calculated formula: C12 H28 B10 Cl2 I Mo N O3 S2
• SMILES: [Mo]1234([CH]567[B]891([BH]1%102[BH]2%113[B]345([BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)[S]1CCSCC1)[N](C)(C)C)(C#[O])(C#[O])(C#[O])I.C(Cl)Cl
• Title of publication: Unprecedented Cage-Carbon to Cage-Boron NMe3 Transfer in a Monocarbon Molybdenacarborane
• Authors of publication: Shaowu Du; Jason A. Kautz; Thomas D. McGrath; F. Gordon A. Stone
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3202 - 3211
• a: 12.5499 ± 0.0007 Å
• b: 24.115 ± 0.003 Å
• c: 9.4584 ± 0.0006 Å
• α: 90°
• β: 111.609 ± 0.005°
• γ: 90°
• Cell volume: 2661.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• 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: 0.0937
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections: 0.1197
• Weighted residual factors for significantly intense reflections: 0.0973
• Goodness-of-fit parameter for all reflections: 1.013
• Goodness-of-fit parameter for significantly intense reflections: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No