Information card for entry 4112459

Structure parameters

• Common name: [(bpb)Fe(NO)(NO2)]
• Formula: C18 H12 Fe N6 O5
• Calculated formula: C18 H12 Fe N6 O5
• SMILES: [Fe]123(N(c4c(N1C(=O)c1[n]3cccc1)cccc4)C(=O)c1[n]2cccc1)(N=O)N(=O)=O
• Title of publication: Reactions of Nitric Oxide with a Low-Spin Fe(III) Center Ligated to a Tetradentate Dicarboxamide N4 Ligand: Parallels between Heme and Non-heme Systems
• Authors of publication: Apurba K. Patra; Michael J. Rose; Marilyn M. Olmstead; Pradip K. Mascharak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4780 - 4781
• a: 10.8741 ± 0.0011 Å
• b: 11.9789 ± 0.0012 Å
• c: 13.343 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1738.1 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No