Information card for entry 4303977

Structure parameters

• Formula: C70 H52 Hf N8 O9
• Calculated formula: C70 H52 Hf N8 O9
• SMILES: [Hf]12345([n]6c7=C(c8n3c(C(=c3[n]2c(C(=c2n1c(=C(c6cc7)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc8)c1ccccc1)([O]=C(O4)c1ccc(N)cc1)OC(=[O]5)c1ccc(N)cc1.O=N(=O)c1ccccc1.O=N(=O)c1ccccc1.O
• Title of publication: Routes to New Hafnium(IV) Tetraaryl Porphyrins and Crystal Structures of Unusual Phosphate-, Sulfate-, and Peroxide-Bridged Dimers
• Authors of publication: Alexander Falber; Louis Todaro; Israel Goldberg; Michael V. Favilla; Charles Michael Drain
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 454 - 467
• a: 14.622 ± 0.003 Å
• b: 31.05 ± 0.006 Å
• c: 14.712 ± 0.003 Å
• α: 90°
• β: 119.58 ± 0.03°
• γ: 90°
• Cell volume: 5809 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No