Information card for entry 4071621

Structure parameters

• Common name: DFB_I_177
• Chemical name: DFB_I_177
• Formula: C69 H98 Cl2 Mo2 O8 P4
• Calculated formula: C69 H98 Cl2 Mo2 O8 P4
• SMILES: [Mo]1([P](C2CCCCC2)(C2CCCCC2)c2ccc([P]([Mo]([P](c3ccc([P]1(C1CCCCC1)C1CCCCC1)cc3)(C1CCCCC1)C1CCCCC1)(C#[O])(C#[O])(C#[O])C#[O])(C1CCCCC1)C1CCCCC1)cc2)(C#[O])(C#[O])(C#[O])C#[O].ClCCl
• Title of publication: Synthesis and Structure of Molybdenum and Tungsten Bisphosphine Carbonyl Dimers
• Authors of publication: Brayton, Daniel F.; Heinekey, D. Michael
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3901
• a: 19.6088 ± 0.0004 Å
• b: 14.9522 ± 0.0003 Å
• c: 23.7674 ± 0.0005 Å
• α: 90°
• β: 94.8711 ± 0.0011°
• γ: 90°
• Cell volume: 6943.3 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0886
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No