Information card for entry 4000030

Structure parameters

• Formula: C28 H28 I O4 P
• Calculated formula: C28 H28 I O4 P
• SMILES: COc1ccc(cc1)[P+](c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC.[I-]
• Title of publication: Tetra(4-methoxyphenyl)phosphonium Iodide: A Twinned Crystal Built Up with Three-Dimensional Octupolar Nonlinear Optical Chromophores
• Authors of publication: Bourgogne, Cyril; Fur, Yvette Le; Juen, Patrick; Masson, Patrick; Nicoud, Jean-François; Masse, René
• Journal of publication: Chemistry of Materials
• Year of publication: 2000
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1025 - 1033
• a: 10.131 ± 0.003 Å
• b: 10.131 ± 0.003 Å
• c: 25.682 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2635.9 ± 0.9 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.032
• Goodness-of-fit parameter for all reflections: 1.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No