Information card for entry 1516731

Structure parameters

• Formula: C23 H15 Cr O5 P
• Calculated formula: C23 H15 Cr O5 P
• SMILES: [Cr]([P](c1ccccc1)(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: 11.247 ± 0.002 Å
• b: 15.014 ± 0.002 Å
• c: 25.636 ± 0.005 Å
• α: 90°
• β: 102.346 ± 0.008°
• γ: 90°
• Cell volume: 4228.8 ± 1.3 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.46
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No