Information card for entry 4308135

Structure parameters

• Formula: C38 H52 Fe2 N16 O5
• Calculated formula: C38 H52 Fe2 N16 O5
• SMILES: [Fe]1234([n]5c6cccc5C(=O)N1CC[NH]2CC[NH]3CCN4C6=O)(O[Fe]1234([n]5c6cccc5C(=O)N1CC[NH]2CC[NH]3CCN4C6=O)[n]1cn(cc1)C)[n]1cn(cc1)C.N#CC.N#CC
• Title of publication: Iron(II) Complexes with Amide-Containing Macrocycles as Non-Heme Porphyrin Analogues
• Authors of publication: Ivan V. Korendovych; Olga P. Kryatova; William M. Reiff; Elena V. Rybak-Akimova
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4197 - 4211
• a: 11.73 ± 0.002 Å
• b: 13.834 ± 0.003 Å
• c: 25.885 ± 0.005 Å
• α: 90°
• β: 95.722 ± 0.005°
• γ: 90°
• Cell volume: 4179.5 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1855
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2241
• Weighted residual factors for all reflections included in the refinement: 0.2809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No