Information card for entry 4317593

Structure parameters

• Common name: ClFe(meso-NC-OEP)
• Formula: C37 H43 Cl Fe N5
• Calculated formula: C37 H43 Cl Fe N5
• Title of publication: mesoSubstituent Effects on the Geometric and Electronic Structures of High-Spin and Low-Spin Iron(III) Complexes of Mono-meso-Substituted Octaethylporphyrins
• Authors of publication: Heather Kalish; Jason E. Camp; Marcin Stępień; Lechosław Latos-Grażyński; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 989 - 997
• a: 12.6033 ± 0.0005 Å
• b: 13.6049 ± 0.0005 Å
• c: 19.8435 ± 0.0008 Å
• α: 90°
• β: 103.823 ± 0.001°
• γ: 90°
• Cell volume: 3304 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.069
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No