Information card for entry 4310084

Structure parameters

• Formula: C14 H28 Fe N3 O S2
• Calculated formula: C14 H28 Fe N3 O S2
• SMILES: [Fe]123(SC(C[N]42CCC[N]3(CCC4)CC(S1)(C)C)(C)C)N=O
• Title of publication: Synthesis and Molecular Structures of Mononitrosyl (N2S2)M(NO) Complexes (M = Fe, Co)
• Authors of publication: Chao-Yi Chiang; Jonghyuk Lee; Christopher Dalrymple; Michael C. Sarahan; Joseph H. Reibenspies; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9007 - 9016
• a: 21.211 ± 0.004 Å
• b: 7.4354 ± 0.0014 Å
• c: 24.245 ± 0.005 Å
• α: 90°
• β: 113.095 ± 0.003°
• γ: 90°
• Cell volume: 3517.3 ± 1.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No