Information card for entry 7027139

Structure parameters

• Formula: C76 H140 O26 Zr6
• Calculated formula: C76 H138 O26 Zr6
• SMILES: C(CC)O[Zr]1234([O]5[Zr]67(OCCC)(OCCC)([O]3[Zr]3([O]1CCC)(OCCC)(OCCC)[O](CCC)[Zr]1([O]3CCC)([O]6C(c3c(c6ccccc6cc3)O1)=[O]7)(OCCC)OCCC)[O](CCC)[Zr]15(OCCC)(OCCC)[O](CCC)[Zr]3([O]1CCC)([O]4C(c1ccc4c(c1O3)cccc4)=[O]2)(OCCC)OCCC)OCCC
• Title of publication: Hydroxy carboxylate substituted oxozirconium clusters
• Authors of publication: Kickelbick, Guido; Schubert, Ulrich
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 8
• Pages of publication: 1301
• a: 12.9611 ± 0.0003 Å
• b: 13.1505 ± 0.0003 Å
• c: 14.7587 ± 0.0003 Å
• α: 75.784 ± 0.001°
• β: 76.545 ± 0.001°
• γ: 82.647 ± 0.001°
• Cell volume: 2364.88 ± 0.09 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0689
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections: 0.1904
• Weighted residual factors for significantly intense reflections: 0.1276
• Goodness-of-fit parameter for all reflections: 1.079
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No