Information card for entry 7102634

Structure parameters

• Formula: C45 H50 Br2 O7 P2
• Calculated formula: C45 H50 Br2 O7 P2
• SMILES: [Br-].[Br-].[P+](O[C@H]1[C@H]2OC[C@@H](O[P+](c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2OC1)(c1ccccc1)(c1ccccc1)c1ccccc1.CO.OC.OC
• Title of publication: A concise synthesis of a rigid isomannide-based diphosphine ligand and structural characterisation of an alkoxyphosphonium intermediate
• Authors of publication: Athanasia Dervisi; Cristina Carcedo; Ian A. Fallis; K.M Abdul Malik
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 10
• Pages of publication: 1236 - 1237
• a: 9.3604 ± 0.0002 Å
• b: 23.4811 ± 0.0005 Å
• c: 9.7168 ± 0.0002 Å
• α: 90°
• β: 95.488 ± 0.001°
• γ: 90°
• Cell volume: 2125.89 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No