Information card for entry 4073023

Structure parameters

• Formula: C21.5 H18 Cl I2 Mo O3 P
• Calculated formula: C21.5 H18 Cl I2 Mo O3 P
• SMILES: [Mo]1234(I)([c]5([cH]4[cH]3[cH]2[cH]15)[P+](C)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].[I-].C(Cl)Cl
• 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: 9.3488 ± 0.001 Å
• b: 16.539 ± 0.0018 Å
• c: 16.6312 ± 0.0018 Å
• α: 94.8 ± 0.002°
• β: 103.058 ± 0.002°
• γ: 90.427 ± 0.002°
• Cell volume: 2495.3 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1062
• 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