Information card for entry 4322205

Structure parameters

• Formula: C74 H75 Hf N7
• Calculated formula: C67 H67 Hf N7
• SMILES: [Hf]1234([n]5c6=C(c7n3c(C(=c3[n]2c(C(=c2n1c(=C(c5cc6)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc7)c1ccc(cc1)C)N(C(=NC(C)C)N4C(C)C)c1c(cccc1C(C)C)C(C)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: 14.8756 ± 0.0008 Å
• b: 16.7514 ± 0.0009 Å
• c: 26.1874 ± 0.0015 Å
• α: 90°
• β: 91.796 ± 0.001°
• γ: 90°
• Cell volume: 6522.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No