Information card for entry 4115183

Structure parameters

• Formula: C58 H48 Cl I2 N O6 P2
• Calculated formula: C58 H48 Cl I2 N O6 P2
• SMILES: [I](c1c(C(=O)O)cccc1)=C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C.[I](c1c(C(=O)[O-])cccc1)=C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C.[Cl-].N#CC
• Title of publication: Preparation, Structure, and Unexpected Chemistry of Phosphoranyl-Derived Benziodoxoles
• Authors of publication: Viktor V. Zhdankin; Olena Maydanovych; Jon Herschbach; Robert McDonald; Rik R. Tykwinski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 11614 - 11615
• a: 10.2285 ± 0.0009 Å
• b: 29.139 ± 0.003 Å
• c: 17.8515 ± 0.0017 Å
• α: 90°
• β: 101.895 ± 0.002°
• γ: 90°
• Cell volume: 5206.4 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2138
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No