Information card for entry 4318105

Structure parameters

• Formula: C12 H29 B10 Mo N O2
• Calculated formula: C12 H29 B10 Mo N O2
• SMILES: [Mo]12345([CH]678[B]9%101([BH]1%112[BH]2%123[BH]346[BH]46%12[BH]%12%112[BH]2%101[BH]179[BH]834[BH]6%1221)[N](C)(C)C)(C#[O])(C#[O])[CH]#[C]5C(C)(C)C
• 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: 8.91 ± 0.0009 Å
• b: 25.7956 ± 0.0016 Å
• c: 9.085 ± 0.0005 Å
• α: 90°
• β: 98.749 ± 0.006°
• γ: 90°
• Cell volume: 2063.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No