Information card for entry 4102423

Structure parameters

• Formula: C12 H10 Fe2 N4 O4 S2
• Calculated formula: C12 H10 Fe2 N4 O4 S2
• SMILES: c1c([S]2[Fe]3(N=O)(N=O)[S](c4ccccc4)[Fe]23(N=O)N=O)cccc1
• Title of publication: Identification of Protein-Bound Dinitrosyl Iron Complexes by Nuclear Resonance Vibrational Spectroscopy
• Authors of publication: Zachary J. Tonzetich; Hongxin Wang; Devrani Mitra; Christine E. Tinberg; Loi H. Do; Francis E. Jenney; Michael W. W. Adams; Stephen P. Cramer; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 6914 - 6916
• a: 10.6409 ± 0.0009 Å
• b: 10.9163 ± 0.0009 Å
• c: 7.4015 ± 0.0006 Å
• α: 90°
• β: 110.311 ± 0.001°
• γ: 90°
• Cell volume: 806.3 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.015
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No