Information card for entry 4071620

Structure parameters

• Common name: DFBI160
• Chemical name: DFBI160
• Formula: C51 H80 O8 P4 W2
• Calculated formula: C51 H80 O8 P4 W2
• SMILES: [W]1([P](c2ccc([P]([W]([P](c3ccc([P]1(C(C)C)C(C)C)cc3)(C(C)C)C(C)C)(C#[O])(C#[O])(C#[O])C#[O])(C(C)C)C(C)C)cc2)(C(C)C)C(C)C)(C#[O])(C#[O])(C#[O])C#[O].CCCCCCC
• 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: 14.3209 ± 0.0002 Å
• b: 15.2303 ± 0.0002 Å
• c: 15.9883 ± 0.0002 Å
• α: 110.816 ± 0.0006°
• β: 108.949 ± 0.0007°
• γ: 105.043 ± 0.0007°
• Cell volume: 2791.99 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No