Information card for entry 4313600

Structure parameters

• Formula: C33 H29 Br O2.5 P
• Calculated formula: C33 H28 Br O2.5 P
• 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: 15.0326 ± 0.0001 Å
• b: 19.0878 ± 0.0001 Å
• c: 59.0383 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16940.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1347
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No