Information card for entry 4073925

Structure parameters

• Formula: C28.5 H35.75 Cl0.25 Mo2 O2 P
• Calculated formula: C28.5 H35.75 Cl0.25 Mo2 O2 P
• SMILES: [c]12(ccccc1)[Mo]13456(C#[O])([cH]7[cH]3[cH]6[cH]5[cH]47)[P](C3CCCCC3)(C3CCCCC3)[Mo]345621(C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61.[c]12(ccccc1)[Mo]13456(C#[O])([cH]7[cH]3[cH]6[cH]5[cH]47)[P](C3CCCCC3)(C3CCCCC3)[Mo]345621(C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61.[c]12(ccccc1)[Mo]13456(C#[O])([cH]7[cH]3[cH]6[cH]5[cH]47)[P](C3CCCCC3)(C3CCCCC3)[Mo]345621(C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61.[Cl]1[Mo]23456(C#[O])([cH]7[cH]3[cH]6[cH]5[cH]47)[P](C3CCCCC3)(C3CCCCC3)[Mo]345612(C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61
• Title of publication: Structure and Bonding in the Unsaturated Hydride- and Hydrocarbyl-Bridged Complexes [Mo2(η5-C5H5)2(μ-X)(μ-PCy2)(CO)2] (X = H, CH3, CH2Ph, Ph). Evidence for the Presence of α-Agostic and π-Bonding Interactions†
• Authors of publication: García, M. Esther; Ramos, Alberto; Ruiz, Miguel A.; Lanfranchi, Maurizio; Marchio, Luciano
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 25
• Pages of publication: 6197
• a: 17.751 ± 0.004 Å
• b: 10.243 ± 0.003 Å
• c: 29.979 ± 0.008 Å
• α: 90°
• β: 93.388 ± 0.015°
• γ: 90°
• Cell volume: 5441 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1433
• Residual factor for significantly intense reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.2385
• Weighted residual factors for all reflections included in the refinement: 0.2641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No