Information card for entry 7010124

Structure parameters

• Formula: C28 H20 Fe4 N4 Ni S8
• Calculated formula: C28 H20 Fe4 N4 Ni S8
• SMILES: C(#N)C1=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N.[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[S]2[Fe]3459%10%116([S]1[Fe]16%12%13%14%159([cH]9[cH]1[cH]6[cH]%12[cH]%139)[S]5[Fe]156982%15([S]7%14)[cH]2[cH]5[cH]6[cH]9[cH]12)[cH]1[cH]4[cH]%10[cH]%11[cH]31
• Title of publication: Structure dependence on redox state and charge in [Fe4(μ3-S4)(η-C5H5)4]m[M(mnt)2]n (M = Ni or Pt, m, n = 1 or 2)
• Authors of publication: Bellamy, Dena; Christofides, Aristides; Connelly, Neil G.; Lewis, Gareth R.; Orpen, A. Guy; Thornton, Peter
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 22
• Pages of publication: 4038
• a: 10.697 ± 0.001 Å
• b: 15.1764 ± 0.001 Å
• c: 20.0577 ± 0.001 Å
• α: 90°
• β: 93.224 ± 0.008°
• γ: 90°
• Cell volume: 3251.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0542
• Goodness-of-fit parameter for all reflections: 0.984
• Goodness-of-fit parameter for significantly intense reflections: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No