Information card for entry 4314991

Structure parameters

• Formula: C34 H84 Co2 Hf2 N4 O38 P6
• Calculated formula: C34 H84 Co2 Hf2 N4 O38 P6
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Co]162345[P](OCC)(OCC)O[Hf]2(O[P]1(OCC)OCC)(O[P]6(OCC)OCC)([OH2])([OH2])[OH][Hf]13(O[P](OCC)(OCC)[Co]4567([cH]8[cH]7[cH]6[cH]5[cH]48)([P](OCC)(OCC)O1)[P](OCC)(OCC)O3)([OH2])([OH2])[OH]2.N(=O)(=O)[O-].N(=O)(=O)[O-].O.N(=O)(=O)[O-].N(=O)(=O)[O-].O
• Title of publication: Hydrolysis of Bis(p-nitrophenyl)phosphate by Tetravalent Metal Complexes with Kläui's Oxygen Tripodal Ligand
• Authors of publication: Xiao-Yi Yi; Tony C. H. Lam; Ian D. Williams; Wa-Hung Leung
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 2232 - 2238
• a: 10.8073 ± 0.0011 Å
• b: 19.274 ± 0.002 Å
• c: 15.8459 ± 0.0016 Å
• α: 90°
• β: 99.243 ± 0.001°
• γ: 90°
• Cell volume: 3257.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No