Information card for entry 4112460

Structure parameters

• Common name: [(bpb)Fe(NO)]
• Formula: C18 H12 Fe N5 O3
• Calculated formula: C18 H12 Fe N5 O3
• SMILES: [Fe]123(N(c4c(N1C(=O)c1[n]3cccc1)cccc4)C(=O)c1[n]2cccc1)N=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: 7.1171 ± 0.0008 Å
• b: 12.5532 ± 0.0013 Å
• c: 8.9138 ± 0.001 Å
• α: 90°
• β: 94.076 ± 0.004°
• γ: 90°
• Cell volume: 794.37 ± 0.15 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No