Information card for entry 4302878

Structure parameters

• Formula: C19 H37 F6 Fe N6 O6 S4
• Calculated formula: C19 H37 F6 Fe N6 O6 S4
• SMILES: [Fe]1234([NH]5CCC[NH]1CC[NH]2CCC[NH]3CC5)[S]=C(S4)N(CC)CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC
• Title of publication: Octahedral Monodithiolene Complexes of Iron: Characterization of S,S'-Coordinated Dithiolate(1-) π Radical Monoanions: A Spectroscopic and Density Functional Theoretical Investigation
• Authors of publication: Carsten Milsmann; Goutam Kumar Patra; Eckhard Bill; Thomas Weyhermüller; Serena DeBeer George; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 7430 - 7445
• a: 9.1969 ± 0.0003 Å
• b: 11.6996 ± 0.0004 Å
• c: 14.5177 ± 0.0004 Å
• α: 89.832 ± 0.002°
• β: 82.675 ± 0.002°
• γ: 83.205 ± 0.002°
• Cell volume: 1538.36 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No