Information card for entry 4317742

Structure parameters

• Formula: C27 H28 N O6 P
• Calculated formula: C27 H28 N O6 P
• SMILES: [P]123(OC(=O)c4c1cccc4)(OC(=O)c1c2cccc1)OC(=O)c1c3cccc1.[NH+](CC)(CC)CC
• Title of publication: P-O Donor Action from Carboxylate Anions with Phosphorus in the Presence of Hydrogen Bonding. A Model for Phosphoryl-Transfer Enzymes1
• Authors of publication: A. Chandrasekaran; Roberta O. Day; Robert R. Holmes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1645 - 1651
• a: 10.2555 ± 0.0004 Å
• b: 28.1461 ± 0.0014 Å
• c: 9.4194 ± 0.0005 Å
• α: 90°
• β: 113.106 ± 0.0019°
• γ: 90°
• Cell volume: 2500.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No