Information card for entry 4073021

Structure parameters

• Formula: C21 H17 Mo O3 P
• Calculated formula: C21 H17 Mo O3 P
• SMILES: [P+]([c]12[Mo]345([cH]1[cH]3[cH]4[cH]25)(C#[O])(C#[O])C#[O])(C)(c1ccccc1)c1ccccc1
• Title of publication: New Complexes of Methyldiphenylphosphonium Cyclopentadienylide, Representative of a Class of Ligands Heretofore Much Neglected
• Authors of publication: Brownie, John H.; Baird, Michael C.; Schmider, Hartmut
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 1433
• a: 9.6728 ± 0.0007 Å
• b: 14.5246 ± 0.001 Å
• c: 14.1801 ± 0.001 Å
• α: 90°
• β: 108.393 ± 0.001°
• γ: 90°
• Cell volume: 1890.4 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0381
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No