Information card for entry 4313599

Structure parameters

• Formula: C26 H24 Br O3 P
• Calculated formula: C26 H24 Br O3 P
• SMILES: [P+](c1ccccc1C(=O)O)(c1ccccc1)(c1ccccc1)Cc1ccccc1.[Br-].O
• Title of publication: Influence of Hydrogen Bonding in Competition with Lattice Interactions on Carbonyl Coordination at Phosphorus. Implications for Phosphoryl Transfer Activated States1
• Authors of publication: A. Chandrasekaran; Natalya V. Timosheva; Roberta O. Day; Robert R. Holmes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3285 - 3292
• a: 10.2857 ± 0.0002 Å
• b: 18.7793 ± 0.0003 Å
• c: 12.5922 ± 0.0002 Å
• α: 90°
• β: 101.423 ± 0.0007°
• γ: 90°
• Cell volume: 2384.11 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0491
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No