Information card for entry 4075115

Structure parameters

• Formula: C60 H56 B9 Cl2 Mo2 N O4 P2 S2
• Calculated formula: C60 H56 B9 Cl2 Mo2 N O4 P2 S2
• SMILES: [Mo]1234567([C]89([BH]%10%112[BH]2%125[BH]51[BH]1%134[BH]438[BH]39%10[BH]8%134[BH]251[BH]%11%1238)c1ccccc1)[Mo]([S]6c1ccccc1)([S]7c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 10.724 ± 0.002 Å
• b: 15.387 ± 0.003 Å
• c: 19.162 ± 0.004 Å
• α: 98.622 ± 0.009°
• β: 96.983 ± 0.009°
• γ: 99.202 ± 0.009°
• Cell volume: 3051.5 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No