Information card for entry 4349134

Structure parameters

• Formula: C108.67 H86 Fe Hf2 N14 O6
• Calculated formula: C108.666 H85.9994 Fe Hf2 N14 O6
• Title of publication: Preparation, X-ray Structures, Spectroscopic, and Redox Properties of Di- and Trinuclear Iron-Zirconium and Iron-Hafnium Porphyrinoclathrochelates.
• Authors of publication: Dudkin, Semyon V.; Erickson, Nathan R.; Vologzhanina, Anna V.; Novikov, Valentin V.; Rhoda, Hannah M.; Holstrom, Cole D.; Zatsikha, Yuriy V.; Yusubov, Mekhman S.; Voloshin, Yan Z.; Nemykin, Victor N.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 22
• Pages of publication: 11867 - 11882
• a: 22.6505 ± 0.0004 Å
• b: 17.5395 ± 0.0004 Å
• c: 39.0049 ± 0.0006 Å
• α: 90°
• β: 139.903 ± 0.001°
• γ: 90°
• Cell volume: 9980.6 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.078
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No