Information card for entry 2103802

Structure parameters

• Chemical name: Chloro-tris(2,2,6,6-tetramethyl-3,5-heptanedionato)-zirconium(iv)
• Formula: C33 H57 Cl O6 Zr
• Calculated formula: C33 H3 Cl O6 Zr
• SMILES: C1(C(C)(C)C)=[O][Zr]23(OC(=CC(=[O]2)C(C)(C)C)C(C)(C)C)(Cl)(OC(=C1)C(C)(C)C)OC(=CC(=[O]3)C(C)(C)C)C(C)(C)C
• Title of publication: 22 Space-group changes
• Authors of publication: Clemente, Dore Augusto; Marzotto, Armando
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 43 - 50
• a: 10.679 ± 0.005 Å
• b: 18.263 ± 0.007 Å
• c: 10.973 ± 0.005 Å
• α: 90°
• β: 117.68 ± 0.05°
• γ: 90°
• Cell volume: 1895.2 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.2218
• Residual factor for significantly intense reflections: 0.2207
• Weighted residual factors for significantly intense reflections: 0.3946
• Weighted residual factors for all reflections included in the refinement: 0.3953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.743
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No