Information card for entry 4112932

Structure parameters

• Formula: C10 H21 Fe N4 O2 S2
• Calculated formula: C10 H21 Fe N4 O2 S2
• SMILES: [Fe]1(SCC[NH+]2CCCN(CCC2)CCS1)(N=O)N=O
• Title of publication: Bismercaptoethanediazacyclooctane as a N2S2 Chelating Agent and Cys-X-Cys Mimic for Fe(NO) and Fe(NO)2
• Authors of publication: Chao-Yi Chiang; Matthew L. Miller; Joseph H. Reibenspies; Marcetta Y. Darensbourg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 10867 - 10874
• a: 16.448 ± 0.01 Å
• b: 12.384 ± 0.008 Å
• c: 28.996 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5906 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1546
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No