Information card for entry 4075114

Structure parameters

• Formula: C22 H42 B9 Mo N3 O
• Calculated formula: C22 H42 B9 Mo N3 O
• SMILES: [C]1234([Mo]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[C]291([BH]168[BH]734[BH]5%1121)NC(C)(C)C)(=O)(C#[N]C(C)(C)C)C#[N]C(C)(C)C)c1ccccc1
• Title of publication: Oxidation of the Bis-molybdenum(0) Trianion [1,3,6-{Mo(CO)3}-3,6-(μ-H)2-1,1,1-(CO)3-2-Ph-closo-1,2-MoCB9H7]3-: Metal and Boron Vertex Substitution and Cluster Expansion§
• Authors of publication: Lei, Peng; McGrath, Thomas D.; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 2011
• a: 12.1448 ± 0.0007 Å
• b: 16.2297 ± 0.0011 Å
• c: 29.596 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5833.6 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0651
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No