Information card for entry 4340883

Structure parameters

• Formula: C21 H24 Fe I N4 O2
• Calculated formula: C21 H24 Fe I N4 O2
• SMILES: [Fe](I)(N=O)(N=O)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 14.303 ± 0.005 Å
• b: 16.389 ± 0.006 Å
• c: 19.923 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4670 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0561
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No