Information card for entry 7009687

Structure parameters

• Formula: C48 H68 O12 Zr2
• Calculated formula: C48 H68 O12 Zr2
• SMILES: O1[Zr]234([O]=C(C=C1C)C)(Oc1c(cc(cc1[O]2[Zr]125(Oc6c(cc(cc6[O]31)C(C)(C)C)C(C)(C)C)(OC(=CC(=[O]2)C)C)[O]=C(C)C=C(O5)C)C(C)(C)C)C(C)(C)C)[O]=C(C)C=C(O4)C
• Title of publication: Syntheses and characterization of mixed acetylacetonate‒catecholate complexes of zirconium, [Zr3(acac)4(cat)4(MeOH)2], [Zr(acac)2(DBcat)]2 (H2DBcat = 3,5-di-tert-butylcatechol) and [Zr4(μ4-O)(acac)4(DBcat)3(OMe)4(MeOH)]
• Authors of publication: Chi, Yun; Lan, Jing-Wen; Ching, Wei-Li; Peng, Shie-Ming; Lee, Gene-Hsiang
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 2923
• a: 9.439 ± 0.002 Å
• b: 11.641 ± 0.003 Å
• c: 13.567 ± 0.004 Å
• α: 113.63 ± 0.03°
• β: 94.22 ± 0.03°
• γ: 101.89 ± 0.03°
• Cell volume: 1316 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.0891
• Goodness-of-fit parameter for all reflections: 1.057
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No