Information card for entry 4322932

Structure parameters

• Common name: [Fe(C5Me4SMe)2][Ni(mnt)2]
• Formula: C28 H30 Fe N4 Ni S6
• Calculated formula: C28 H30 Fe N4 Ni S6
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[Fe]12345678([c]9(SC)[c]1([c]2([c]3([c]49C)C)C)C)[c]1(SC)[c]5([c]6([c]7([c]81C)C)C)C
• Title of publication: Charge-Transfer Salts of Octamethylferrocenyl Thioethers and [M(mnt)2]- Complexes (M = Ni, Co, Pt). Synthesis, Structure, and Physical Properties
• Authors of publication: Stefan Zürcher; Volker Gramlich; Dieter von Arx; Antonio Togni
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 4015 - 4021
• a: 8.649 ± 0.003 Å
• b: 14.08 ± 0.004 Å
• c: 15.358 ± 0.004 Å
• α: 65.27 ± 0.02°
• β: 77.77 ± 0.02°
• γ: 80.78 ± 0.02°
• Cell volume: 1654.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections: 0.1323
• Weighted residual factors for significantly intense reflections: 0.1293
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No