Information card for entry 4064208

Structure parameters

• Formula: C32 H42 Mo3 O9 P2
• Calculated formula: C32 H42 Mo3 O9 P2
• SMILES: [Mo]12345([P](C6CCCCC6)(C6CCCCC6)[Mo]6789(C3[Mo]([P](OC)(OC)OC)(C#[O])(C#[O])(C#[O])C#[O])(C#[O])[cH]3[cH]9[cH]6[cH]7[cH]83)(C#[O])[cH]3[cH]1[cH]2[cH]5[cH]43
• Title of publication: Binuclear Carbyne and Ketenyl Derivatives of the Alkyl-Bridged Complexes [Mo2(η5-C5H5)2(μ-CH2R)(μ-PCy2)(CO)2] (R = H, Ph)
• Authors of publication: Alvarez, M. Angeles; García, M. Esther; García-Vivó, Daniel; Martínez, M. Eugenia; Ruiz, Miguel A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2189
• a: 23.7133 ± 0.001 Å
• b: 10.2228 ± 0.0003 Å
• c: 31.4145 ± 0.0004 Å
• α: 90°
• β: 113.877 ± 0.003°
• γ: 90°
• Cell volume: 6963.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1767
• Residual factor for significantly intense reflections: 0.1342
• Weighted residual factors for significantly intense reflections: 0.3307
• Weighted residual factors for all reflections included in the refinement: 0.3499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No