Information card for entry 2005497

Structure parameters

• Formula: C50 H37 Hf N5 O4
• Calculated formula: C50 H37 Hf N5 O4
• SMILES: c12=C(c3ccc4C(=c5ccc6C(=c7ccc8=C(c([n]1[Hf]19(n78)(OC(=[O]1)C)([n]56)(n34)OC(=[O]9)C)cc2)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.N#CC
• Title of publication: (Tetraphenylporphyrinato)hafnium(IV) Diacetate Acetonitrile Solvate
• Authors of publication: Huhmann, J. L.; Rath, N. P.; Corey, J. Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2486 - 2488
• a: 17.754 ± 0.009 Å
• b: 16.129 ± 0.007 Å
• c: 14.99 ± 0.005 Å
• α: 90°
• β: 103.33 ± 0.03°
• γ: 90°
• Cell volume: 4177 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1375
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for all reflections: 0.1096
• Weighted residual factors for significantly intense reflections: 0.092
• Goodness-of-fit parameter for all reflections: 1.376
• Goodness-of-fit parameter for significantly intense reflections: 1.527
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No