Information card for entry 4333750

Structure parameters

• Common name: CpCr(CO)2(PCy3)
• Formula: C25 H38 Cr O2 P
• Calculated formula: C25 H38 Cr O2 P
• SMILES: [Cr]1234([P](C5CCCCC5)(C5CCCCC5)C5CCCCC5)(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Structural and Spectroscopic Characterization of 17- and 18-Electron Piano-Stool Complexes of Chromium. Thermochemical Analyses of Weak Cr-H Bonds
• Authors of publication: Edwin F. van der Eide; Monte L. Helm; Eric D. Walter; R. Morris Bullock
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1591 - 1603
• a: 14.5523 ± 0.0006 Å
• b: 10.0674 ± 0.0005 Å
• c: 15.7122 ± 0.0006 Å
• α: 90°
• β: 94.732 ± 0.003°
• γ: 90°
• Cell volume: 2294.05 ± 0.17 ų
• Cell temperature: 145 K
• Ambient diffraction temperature: 145.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No