Information card for entry 4317497

Structure parameters

• Common name: [Zn2(m-O2CArTol)2(O2CArTol)2(C5H5N)2]
• Formula: C102 H98 N2 O10 Zn2
• Calculated formula: C102 H98 N2 O10 Zn2
• SMILES: Cc1ccc(cc1)c1cccc(c1C1=[O][Zn]([n]2ccccc2)(OC(=O)c2c(c3ccc(C)cc3)cccc2c2ccc(cc2)C)OC(=[O][Zn](O1)([n]1ccccc1)OC(=O)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C)c1ccc(cc1)C.CCOCC.CCOCC
• 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: 10.556 ± 0.002 Å
• b: 14.765 ± 0.003 Å
• c: 15.48 ± 0.003 Å
• α: 108.47 ± 0.004°
• β: 94.371 ± 0.004°
• γ: 108.87 ± 0.004°
• Cell volume: 2122.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No