Information card for entry 7203146

Structure parameters

• Formula: C23.33 H21.33 Cl0.67 I O0.33 P
• Calculated formula: C23.3333 H20.6667 Cl0.666667 I O0.333333 P
• SMILES: [P+]1(C(=CC=C1c1ccccc1)c1ccccc1)(C)c1ccccc1.ClCCl.[I-].O
• Title of publication: EPR and DFT studies of the one-electron reduction product of phospholium cations.
• Authors of publication: Adkine, Prashant; Cantat, Thibault; Deschamps, Eliane; Ricard, Louis; Mézailles, Nicolas; Le Floch, Pascal; Geoffroy, Michel
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 862 - 868
• a: 10.636 ± 0.001 Å
• b: 17.24 ± 0.001 Å
• c: 34.915 ± 0.001 Å
• α: 90°
• β: 96.66 ± 0.001°
• γ: 90°
• Cell volume: 6359 ± 0.7 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No