Information card for entry 7002427

Structure parameters

• Formula: C36 H36 I2 O P2
• Calculated formula: C36 H36 I2 O P2
• SMILES: [I-].[I-].[P+]1(CCC[P+](c2ccccc12)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)C
• Title of publication: Vicinal diphosphoniums: electrostatic repulsion under covalent constraint
• Authors of publication: Abdalilah, Mohammed; Zurawinski, Remigiuz; Canac, Yves; Laleu, Benoît; Lacour, Jérôme; Lepetit, Christine; Magro, Germinal; Bernardinelli, Gérald; Donnadieu, Bruno; Duhayon, Carine; Mikolajczyk, Marian; Chauvin, Remi
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 40
• Pages of publication: 8493 - 8508
• a: 16.1216 ± 0.0009 Å
• b: 16.4811 ± 0.0014 Å
• c: 26.8178 ± 0.0015 Å
• α: 90°
• β: 101.602 ± 0.007°
• γ: 90°
• Cell volume: 6979.9 ± 0.8 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0493
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for all reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0289
• Weighted residual factors for all reflections included in the refinement: 0.0289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1382
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No