Information card for entry 4306014

Structure parameters

• Common name: Fe(tn-OEP)(MeOH)Cl
• Formula: C37 H44 Cl Fe N8 O9
• Calculated formula: C37 H44 Cl Fe N8 O9
• Title of publication: Modulation of Metal Displacements in a Saddle Distorted Macrocycle: Synthesis, Structure, and Properties of High-Spin Fe(III) Porphyrins and Implications for the Hemoproteins
• Authors of publication: Ranjan Patra; Arvind Chaudhary; Sudip Kumar Ghosh; Sankar Prasad Rath
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8324 - 8335
• a: 6.5854 ± 0.0005 Å
• b: 44.78 ± 0.003 Å
• c: 13.2963 ± 0.001 Å
• α: 90°
• β: 96.954 ± 0.002°
• γ: 90°
• Cell volume: 3892.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 373 ± 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: 0.1178
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No