Information card for entry 7110666

Structure parameters

• Formula: C25 H22 Cl2 I P Se
• Calculated formula: C25 H22 Cl2 I P Se
• SMILES: [I-].[Se]([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.ClCCl
• Title of publication: The structural characterisation of Ph3PSe(Ph)I. The first charge transfer (CT) complex of a tertiary phosphine containing a pseudohalogen
• Authors of publication: Boyle, Philip D.; Godfrey, Stephen M.; McAuliffe, Charles A.; Pritchard, Robin G.; Sheffield, Joanne M.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 21
• Pages of publication: 2159
• a: 9.2713 ± 0.0011 Å
• b: 10.329 ± 0.003 Å
• c: 13.245 ± 0.002 Å
• α: 91.773 ± 0.016°
• β: 93.314 ± 0.011°
• γ: 95.349 ± 0.014°
• Cell volume: 1259.9 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No