Information card for entry 4340885

Structure parameters

• Formula: C14 H28 Fe I N4 O4 S2 V
• Calculated formula: C14 H28 Fe I N4 O4 S2 V
• SMILES: [Fe](I)(N=O)(N=O)[S]1[V]23(SCC[N]43CCC[N]2(CC1)CCC4)=O.O1CCCC1
• Title of publication: Metallodithiolates as ligands to dinitrosyl iron complexes: toward the understanding of structures, equilibria, and spin coupling.
• Authors of publication: Pinder, Tiffany A.; Montalvo, Steven K.; Hsieh, Chung-Hung; Lunsford, Allen M.; Bethel, Ryan D.; Pierce, Brad S.; Darensbourg, Marcetta Y.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9095 - 9105
• a: 8.764 ± 0.007 Å
• b: 10.583 ± 0.008 Å
• c: 13.888 ± 0.011 Å
• α: 102.983 ± 0.009°
• β: 99.382 ± 0.009°
• γ: 113.174 ± 0.009°
• Cell volume: 1107.5 ± 1.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No