Information card for entry 4075112

Structure parameters

• Formula: C19 H35 B9 I Mo N O4
• Calculated formula: C19 H35 B9 I Mo N O4
• SMILES: [Mo]1234(I)([C]567([BH]891[BH]1%106[BH]6%115[BH]527[BH]27%11[BH]%11%106[C]691([BH]138[BH]452[BH]7%1161)O)c1ccccc1)(C#[O])(C#[O])C#[O].C(C)[N+](CC)(CC)CC
• 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: 17.4418 ± 0.0005 Å
• b: 17.9056 ± 0.0005 Å
• c: 17.6865 ± 0.0005 Å
• α: 90°
• β: 96.299 ± 0.001°
• γ: 90°
• Cell volume: 5490.3 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No