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Information card for entry 7203148
Preview
Coordinates | 7203148.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H18 Cl2 I P |
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Calculated formula | C20 H18 Cl2 I P |
SMILES | [P+]1(c2ccccc2c2ccccc12)(C)c1ccccc1.ClCCl.[I-] |
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 | 19.007 ± 0.001 Å |
b | 10.697 ± 0.001 Å |
c | 20.438 ± 0.001 Å |
α | 90° |
β | 104.57 ± 0.001° |
γ | 90° |
Cell volume | 4021.8 ± 0.5 Å3 |
Cell temperature | 150 ± 0.1 K |
Ambient diffraction temperature | 150 ± 0.1 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 | 0.0496 |
Residual factor for significantly intense reflections | 0.0318 |
Weighted residual factors for significantly intense reflections | 0.0699 |
Weighted residual factors for all reflections included in the refinement | 0.075 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7203148.html
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