Information card for entry 4116412

Structure parameters

• Formula: C86.8 H101 Cl3.8 Fe2 N12 O10
• Calculated formula: C86.836 H91.03 Cl3.806 Fe2 N12 O10
• 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: 12.748 ± 0.002 Å
• b: 22.8417 ± 0.0016 Å
• c: 14.8903 ± 0.001 Å
• α: 90°
• β: 99.677 ± 0.005°
• γ: 90°
• Cell volume: 4274.2 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No