Information card for entry 4067636

Structure parameters

• Formula: C33 H39 Cl2 Mo2 O3 P
• Calculated formula: C33 H39 Cl2 Mo2 O3 P
• SMILES: [Mo]123456([Mo]789%10([P]1(C1CCCCC1)C1CCCCC1)(C#[O])(C2(=C=O)c1ccccc1)[cH]1[cH]7[cH]8[cH]9[cH]%101)(C#[O])[cH]1[cH]6[cH]5[cH]4[cH]31.C(Cl)Cl
• Title of publication: Dehydrogenative Formation and Reactivity of the Unsaturated Benzylidyne-Bridged Complex [Mo2Cp2(μ-CPh)(μ-PCy2)(μ-CO)]: C−C and C−P Coupling Reactions
• Authors of publication: Alvarez, M. Angeles; García, M. Esther; Martínez, M. Eugenia; Menéndez, Sonia; Ruiz, Miguel A.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 710
• a: 10.431 ± 0.0001 Å
• b: 18.4643 ± 0.0003 Å
• c: 19.0331 ± 0.0002 Å
• α: 108.999 ± 0.001°
• β: 104.246 ± 0.001°
• γ: 102.762 ± 0.001°
• Cell volume: 3173.12 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No