Information card for entry 4303978

Structure parameters

• Formula: C58 H54 Hf N4 O4
• Calculated formula: C58 H54 Hf N4 O4
• SMILES: [Hf]12345([n]6c7=C(c8n3c(C(=c3[n]2c(C(=c2n1c(=C(c6cc7)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc8)c1ccc(cc1)C)([O]=C(O4)CCCC)[O]=C(O5)CCCC
• 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: 16.191 ± 0.003 Å
• b: 23.452 ± 0.005 Å
• c: 16.34 ± 0.003 Å
• α: 90°
• β: 116.88 ± 0.03°
• γ: 90°
• Cell volume: 5534 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No