Information card for entry 4116409

Structure parameters

• Formula: C40 H50 Cl Fe N7 O5
• Calculated formula: C40 H50 Cl Fe N7 O5
• Title of publication: Synthesis, Molecular Structures, and Properties of Six-Coordinate [Fe(OEP)(L)(NO)]+ Derivatives: Elusive Nitrosyl Ferric Porphyrins
• Authors of publication: Mary K. Ellison; W. Robert Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 5210 - 5219
• a: 9.3223 ± 0.0005 Å
• b: 19.1403 ± 0.0009 Å
• c: 21.5806 ± 0.0012 Å
• α: 90°
• β: 98.795 ± 0.003°
• γ: 90°
• Cell volume: 3805.4 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No