Information card for entry 4116413

Structure parameters

• Formula: C40 H48 Cl Fe N7 O5.4
• Calculated formula: C40 H48 Cl Fe N7 O5.39
• SMILES: [Fe]123(n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC)(N=O)[n]1ccncc1.Cl(=O)(=O)(=O)[O-].O
• 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: 10.4276 ± 0.0012 Å
• b: 10.597 ± 0.002 Å
• c: 18.353 ± 0.002 Å
• α: 83.267 ± 0.016°
• β: 81.528 ± 0.007°
• γ: 76.541 ± 0.01°
• Cell volume: 1943.5 ± 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: 0.1717
• Residual factor for significantly intense reflections: 0.1056
• Weighted residual factors for significantly intense reflections: 0.2584
• Weighted residual factors for all reflections included in the refinement: 0.3065
• 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