Information card for entry 4115300

Structure parameters

• Formula: C40.5 H51 Cl2 Fe N7 O5
• Calculated formula: C40.5 H51 Cl2 Fe N7 O5
• SMILES: ClCCl.[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]1c([nH]cc1)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Nitrosyliron(III) Porphyrinates: Porphyrin Core Conformation and FeNO Geometry. Any Correlation?
• Authors of publication: Mary K. Ellison; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13833 - 13841
• a: 14.062 ± 0.002 Å
• b: 16.175 ± 0.003 Å
• c: 19.948 ± 0.003 Å
• α: 69.427 ± 0.003°
• β: 71.504 ± 0.003°
• γ: 89.054 ± 0.003°
• Cell volume: 4005.3 ± 1.1 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: 0.0866
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections: 0.1558
• Weighted residual factors for significantly intense reflections: 0.1338
• Goodness-of-fit parameter for all reflections: 0.956
• Goodness-of-fit parameter for significantly intense reflections: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No