Information card for entry 4308133

Structure parameters

• Formula: C16 H28 Cl Fe N5 O5
• Calculated formula: C16 H28 Cl Fe N5 O5
• SMILES: [Fe]1234([n]5c6cc(Cl)cc5C(=O)N1CC[NH]2CC[NH]3CCN4C6=O)([OH]C)[OH]C
• 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: 10.492 ± 0.003 Å
• b: 16.55 ± 0.004 Å
• c: 24.814 ± 0.006 Å
• α: 90°
• β: 94.536 ± 0.006°
• γ: 90°
• Cell volume: 4295.3 ± 1.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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: 0.1527
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.2288
• Weighted residual factors for all reflections included in the refinement: 0.2498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No