Information card for entry 1516732

Structure parameters

• Formula: C17 H11 Cr O5 P
• Calculated formula: C17 H11 Cr O5 P
• SMILES: [Cr]([PH](c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: EPR and DFT studies of the structure of phosphinyl radicals complexed by a pentacarbonyl transition metal.
• Authors of publication: Ndiaye, Bassirou; Bhat, Shrinivasa; Jouaiti, Abdelaziz; Berclaz, Théo; Bernardinelli, Gérald; Geoffroy, Michel
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 31
• Pages of publication: 9736 - 9742
• a: 13.2726 ± 0.0009 Å
• b: 15.6622 ± 0.0009 Å
• c: 8.6557 ± 0.0006 Å
• α: 90°
• β: 106.297 ± 0.011°
• γ: 90°
• Cell volume: 1727 ± 0.2 ų
• Cell temperature: 200 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 significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.34
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No