Information card for entry 4322934

Structure parameters

• Common name: [Fe(C5Me4StBu)2][Ni(mnt)2]
• Formula: C34 H42 Fe N4 Ni S6
• Calculated formula: C34 H42 Fe N4 Ni S6
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]16782345[c]2([c]1([c]6([c]7([c]82C)C)C)C)SC(C)(C)C)C)C)C)SC(C)(C)C.N#CC1=C(C#N)S[Ni]2(SC(=C(S2)C#N)C#N)S1
• 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: 9.619 ± 0.009 Å
• b: 9.622 ± 0.01 Å
• c: 11.253 ± 0.012 Å
• α: 79.72 ± 0.09°
• β: 78.66 ± 0.08°
• γ: 76.62 ± 0.08°
• Cell volume: 983.8 ± 1.8 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: 0.0657
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections: 0.1539
• Weighted residual factors for significantly intense reflections: 0.1479
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No