Information card for entry 4321520

Structure parameters

• Formula: C36 H44 Cl Fe N5 O5
• Calculated formula: C36 H44 Cl Fe N5 O5
• SMILES: [Fe]123([N]4=C5C=c6n3c(=CC3=[N]2C(=Cc2n1c(C=C4C(=C5CC)CC)c(c2CC)CC)C(=C3CC)CC)c(c6CC)CC)N=O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Structural and Electronic Characterization of Nitrosyl(Octaethylporphinato)iron(III) Perchlorate Derivatives
• Authors of publication: Mary K. Ellison; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 5102 - 5110
• a: 13.7877 ± 0.0016 Å
• b: 15.3611 ± 0.0011 Å
• c: 16.8511 ± 0.0007 Å
• α: 90°
• β: 106.241 ± 0.006°
• γ: 90°
• Cell volume: 3426.5 ± 0.5 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: 0.1111
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No