Information card for entry 4320697

Structure parameters

• Formula: C14 H36 B10 Mo N O3 P
• Calculated formula: C14 H36 B10 Mo N O3 P
• SMILES: [Mo]1234([C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)[NH2+]C(C)(C)C)(C#[O])(C#[O])(C#[O])[P](CC)(CC)CC
• Title of publication: Synthesis and Reactivity of the Monocarbon Molybdenacarborane Anion [1,2-μ-NHBut-2,2,2-(CO)3-closo-2,1-MoCB10H10]-
• Authors of publication: Shaowu Du; Jason A. Kautz; Thomas D. McGrath; F. Gordon A. Stone
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6563 - 6571
• a: 12.4537 ± 0.001 Å
• b: 10.0216 ± 0.0012 Å
• c: 19.863 ± 0.002 Å
• α: 90°
• β: 94.749 ± 0.008°
• γ: 90°
• Cell volume: 2470.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0302
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No