Information card for entry 4122079

Structure parameters

• Formula: C12 H26 Fe K N2 O8 S2
• Calculated formula: C12 H26 Fe K N2 O8 S2
• SMILES: C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[K]234561[SH][Fe](N=O)(N=O)[SH]1
• Title of publication: Iron(III) Bound by Hydrosulfide Anion Ligands: NO-Promoted Stabilization of the [Fe(III)-SH] Motif.
• Authors of publication: Tsou, Chih-Chin; Chiu, Wei-Chun; Ke, Chun-Hung; Tsai, Jia-Chun; Wang, Yun-Ming; Chiang, Ming-Hsi; Liaw, Wen-Feng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 26
• Pages of publication: 9424 - 9433
• a: 16.384 ± 0.004 Å
• b: 13.579 ± 0.003 Å
• c: 20.445 ± 0.005 Å
• α: 90°
• β: 106.926 ± 0.004°
• γ: 90°
• Cell volume: 4351.5 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0868
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No