Information card for entry 7711048

Structure parameters

• Formula: C24 H32 F12 Fe N16 P2
• Calculated formula: C24 H32 F12 Fe N16 P2
• Title of publication: The first macrocyclic abnormally coordinating tetra-1,2,3-triazole-5-ylidene iron complex: a promising candidate for olefin epoxidation
• Authors of publication: Zámbó, Greta Gundis; Mayr, Johannes; Sauer, Michael Johannes; Schlachta, Tim Pascal; Reich, Robert M.; Kühn, Fritz Elmar
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.1316 ± 0.0007 Å
• b: 9.4899 ± 0.0009 Å
• c: 11.6931 ± 0.001 Å
• α: 112.44 ± 0.003°
• β: 109.71 ± 0.003°
• γ: 94.233 ± 0.004°
• Cell volume: 857.48 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No