Information card for entry 4074295

Structure parameters

• Formula: C31 H39 Cl Cu Mo2 O3 P
• Calculated formula: C31 H39 Cl Cu Mo2 O3 P
• SMILES: [Mo]123456([Cu]([P]71[Mo]189%10%11%12%13([C]%14(=[C]71C(=C[C]8(C(C)(C)C)=[CH]%12%14)C(C)(C)C)C(C)(C)C)(C#[O])[cH]1[cH]9[cH]%11[cH]%10[cH]%131)(Cl)C2=O)([cH]1[cH]6[cH]3[cH]4[cH]51)C#[O]
• Title of publication: Formation and Cleavage of P−C, Mo−C, and C−H Bonds Involving Arylphosphinidene and Cyclopentadienyl Ligands at Dimolybdenum Centers
• Authors of publication: Amor, Inmaculada; García, M. Esther; Ruiz, Miguel A.; Sáez, David; Hamidov, Hayrullo; Jeffery, John C.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 20
• Pages of publication: 4857
• a: 14.008 ± 0.0005 Å
• b: 15.9391 ± 0.0005 Å
• c: 14.0745 ± 0.0005 Å
• α: 90°
• β: 90.194 ± 0.001°
• γ: 90°
• Cell volume: 3142.46 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No