Information card for entry 2007689

Structure parameters

• Formula: C46 H30 Fe3 N8 Ni2 S8
• Calculated formula: C46 H30 Fe3 N8 Ni2 S8
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.C1(S[Ni]2(SC(=C(C#N)S2)C#N)SC=1C#N)C#N.[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.[Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N
• Title of publication: Ferrocene, Ferrocenium and a Bis(maleonitriledithiolate) Complex of Nickel
• Authors of publication: Day, Michael W.; Qin, Jingui; Yang, Chuluo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1413 - 1416
• a: 12.03 ± 0.002 Å
• b: 13.652 ± 0.003 Å
• c: 15.462 ± 0.003 Å
• α: 87.91 ± 0.03°
• β: 77.62 ± 0.03°
• γ: 72.56 ± 0.03°
• Cell volume: 2365.3 ± 0.9 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 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: 0.049
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections: 1.44
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No