Information card for entry 4306283

Structure parameters

• Formula: C72 H116 N4 O4 Zr2
• Calculated formula: C72 H116 N4 O4 Zr2
• SMILES: [Zr]123([N]4(C(C)(C)C)[Zr]56([O]1c1c(cc(cc14)C(C)(C)C)C(C)(C)C)([O]2c1c(cc(cc1N5C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1N6C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1N3C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Group IV Imino-Semiquinone Complexes Obtained by Oxidative Addition of Halogens
• Authors of publication: Karen J. Blackmore; Michael B. Sly; Mason R. Haneline; Joseph W. Ziller; Alan F. Heyduk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10522 - 10532
• a: 11.5149 ± 0.0019 Å
• b: 14.213 ± 0.002 Å
• c: 21.61 ± 0.004 Å
• α: 88.275 ± 0.004°
• β: 85.543 ± 0.003°
• γ: 79.574 ± 0.003°
• Cell volume: 3467.3 ± 1 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.1364
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No