Information card for entry 4302880

Structure parameters

• Formula: C14 H24 B F4 Fe N6 S2
• Calculated formula: C14 H24 B F4 Fe N6 S2
• SMILES: [Fe]1234([NH]5CCC[NH]1CC[NH]2CCC[NH]3CC5)SC(=C(S4)C#N)C#N.[B](F)(F)(F)[F-]
• 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: 8.535 ± 0.0003 Å
• b: 12.2605 ± 0.0004 Å
• c: 18.9435 ± 0.0006 Å
• α: 90°
• β: 98.786 ± 0.003°
• γ: 90°
• Cell volume: 1959.05 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No