Information card for entry 4116410

Structure parameters

• Formula: C42 H50.5 Cl1.5 Fe N7 O5
• Calculated formula: C42 H50.5 Cl1.5 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: 10.5062 ± 0.0005 Å
• b: 13.705 ± 0.003 Å
• c: 14.5932 ± 0.0014 Å
• α: 80.136 ± 0.007°
• β: 82.344 ± 0.007°
• γ: 77.504 ± 0.01°
• Cell volume: 2011 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1922
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No