Information card for entry 4115597

Structure parameters

• Formula: C42 H48 F Fe N5 O
• Calculated formula: C42 H48 F Fe N5 O
• 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)c1ccc(cc1)F
• Title of publication: Unexpected Nitrosyl-Group Bending in Six-Coordinate {M(NO)}6σ-Bonded Aryl(iron) and -(ruthenium) Porphyrins
• Authors of publication: George B. Richter-Addo; Ralph A. Wheeler; Christopher Adam Hixson; Li Chen; Masood A. Khan; Mary K. Ellison; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 6314 - 6326
• a: 10.487 ± 0.003 Å
• b: 10.833 ± 0.003 Å
• c: 15.804 ± 0.005 Å
• α: 96.045 ± 0.015°
• β: 97.114 ± 0.016°
• γ: 99.466 ± 0.016°
• Cell volume: 1742.8 ± 0.9 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: 0.0902
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No