Information card for entry 4112931

Structure parameters

• Formula: C10 H20 Fe N3 O S2
• Calculated formula: C10 H20 Fe N3 O S2
• SMILES: [Fe]123(SCC[N]42CCC[N]3(CCC4)CCS1)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: 7.665 ± 0.006 Å
• b: 23.861 ± 0.018 Å
• c: 7.803 ± 0.006 Å
• α: 90°
• β: 112.869 ± 0.014°
• γ: 90°
• Cell volume: 1314.9 ± 1.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No