Information card for entry 4112461

Structure parameters

• Common name: [Fe(bpb-NO2)(NO3)(DMF)]
• Formula: C21 H18 Fe N7 O8
• Calculated formula: C21 H18 Fe N7 O8
• SMILES: [Fe]123(N(c4c(N1C(=O)c1[n]3cccc1)cc(cc4)N(=O)=O)C(=O)c1[n]2cccc1)(ON(=O)=O)[O]=CN(C)C
• 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: 20.846 ± 0.004 Å
• b: 8.1866 ± 0.0017 Å
• c: 26.808 ± 0.006 Å
• α: 90°
• β: 92.208 ± 0.004°
• γ: 90°
• Cell volume: 4571.6 ± 1.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No