Information card for entry 4302879

Structure parameters

• Formula: C17 H30 F6 Fe N4 P S2
• Calculated formula: C17 H30 F6 Fe N4 P S2
• 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: 8.711 ± 0.0003 Å
• b: 9.6927 ± 0.0004 Å
• c: 13.7946 ± 0.0007 Å
• α: 79.162 ± 0.004°
• β: 75.57 ± 0.004°
• γ: 87.115 ± 0.004°
• Cell volume: 1107.85 ± 0.09 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: 0.0624
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No