Information card for entry 4116997

Structure parameters

• Formula: C36 H44 Fe N5 O
• Calculated formula: C36 H44 Fe N5 O
• SMILES: [Fe]123([n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC)N=O
• Title of publication: Structural Distortion in Five-Coordinate Nitrosyl Iron Porphyrins. Axial Ligand Tilting and Its Effect on Equatorial Geometry
• Authors of publication: Mary K. Ellison; W. Robert Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 7404 - 7405
• a: 14.95 ± 0.002 Å
• b: 22.361 ± 0.002 Å
• c: 9.6966 ± 0.0003 Å
• α: 90°
• β: 104.854 ± 0.005°
• γ: 90°
• Cell volume: 3133.2 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections: 0.1561
• Weighted residual factors for significantly intense reflections: 0.1515
• Goodness-of-fit parameter for all reflections: 1.283
• Goodness-of-fit parameter for significantly intense reflections: 1.332
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No