Information card for entry 4317492

Structure parameters

• Common name: [Co2(m-OH2)2(m-O2CArTol)2(O2CArTol)2(THF)2]
• Formula: C92 H88 Co2 N0 O12
• Calculated formula: C92 H88 Co2 O12
• SMILES: C1CCC[O]1[Co]123(OC(=O)c4c(cccc4c4ccc(C)cc4)c4ccc(cc4)C)[O]=C(O[Co](OC(=O)c4c(c5ccc(C)cc5)cccc4c4ccc(cc4)C)([O]=C(O3)c3c(c4ccc(C)cc4)cccc3c3ccc(cc3)C)([OH2]1)([OH2]2)[O]1CCCC1)c1c(c2ccc(C)cc2)cccc1c1ccc(C)cc1
• Title of publication: Sterically Hindered Carboxylate Ligands Support Water-Bridged Dimetallic Centers That Model Features of Metallohydrolase Active Sites
• Authors of publication: Dongwhan Lee; Pei-Lin Hung; Bernhard Spingler; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 521 - 531
• a: 13.5453 ± 0.0016 Å
• b: 14.1574 ± 0.0017 Å
• c: 20.165 ± 0.002 Å
• α: 90°
• β: 104.942 ± 0.002°
• γ: 90°
• Cell volume: 3736.2 ± 0.7 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: 0.0907
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No