Information card for entry 4308134

Structure parameters

• Formula: C14 H22 Cl Fe N5 O3
• Calculated formula: C14 H22 Cl Fe N5 O3
• SMILES: [Fe]123(Cl)([n]4c5cccc4C(=O)N1CC[NH]2CC[NH]3CCNC5=O)[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: 8.6336 ± 0.0009 Å
• b: 13.7092 ± 0.0015 Å
• c: 14.7841 ± 0.0015 Å
• α: 90°
• β: 100.904 ± 0.002°
• γ: 90°
• Cell volume: 1718.2 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0329
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No