Information card for entry 4322203

Structure parameters

• Formula: C72 H74 N6 O Zr
• Calculated formula: C65 H62 N6 O Zr
• SMILES: [Zr]1234(OC(=NC(C)(C)C)N4c4c(cccc4C(C)C)C(C)C)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C
• Title of publication: Synthesis, Structure, and Reactivity of Zirconium and Hafnium Imido Metalloporphyrins
• Authors of publication: Joseph L. Thorman; Ilia A. Guzei; Victor G. Young; L. Keith Woo
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 3814 - 3824
• a: 13.5421 ± 0.001 Å
• b: 15.4623 ± 0.0011 Å
• c: 16.7239 ± 0.0012 Å
• α: 98.0192 ± 0.0014°
• β: 100.834 ± 0.0014°
• γ: 113.989 ± 0.0011°
• Cell volume: 3050 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No