Information card for entry 4333746

Structure parameters

• Common name: cis-CpCr(CO)2(PCy3)H
• Formula: C25 H39 Cr O2 P
• Calculated formula: C25 H39 Cr O2 P
• SMILES: [CrH]1234([P](C5CCCCC5)(C5CCCCC5)C5CCCCC5)(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15
• 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: 9.7528 ± 0.0005 Å
• b: 11.2597 ± 0.0007 Å
• c: 11.5526 ± 0.0007 Å
• α: 74.059 ± 0.003°
• β: 73.138 ± 0.003°
• γ: 77.07 ± 0.002°
• Cell volume: 1153 ± 0.12 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145.15 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: 0.0458
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No