Information card for entry 7104830

Structure parameters

• Common name: cu-phenanthroline-dtbp
• Formula: C28 H46 Cu N2 O9 P2
• Calculated formula: C28 H46 Cu N2 O9 P2
• SMILES: [Cu]1(OP(=O)(OC(C)(C)C)OC(C)(C)C)(OP(=O)(OC(C)(C)C)OC(C)(C)C)([OH2])[n]2cccc3c2c2[n]1cccc2cc3
• Title of publication: O‒H Bond elongation in co-ordinated water through intramolecular P=O⋯H‒O bonding. 'Snap-shots' in phosphate ester hydrolysis
• Authors of publication: Murugavel, Ramaswamy; Sathiyendiran, Malaichamy; Pothiraja, Ramasamy; Butcher, Ray J.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 20
• Pages of publication: 2546 - 2547
• a: 10.7666 ± 0.0011 Å
• b: 18.0616 ± 0.001 Å
• c: 17.5747 ± 0.001 Å
• α: 90°
• β: 97.078 ± 0.006°
• γ: 90°
• Cell volume: 3391.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1438
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No