Information card for entry 7112039

Structure parameters

• Formula: C76 H60 Fe4 N12 Ni3 S16
• Calculated formula: C76 H60 Fe4 N12 Ni3 S16
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)SC(C)C)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)SC(C)C.N#CC1=C(S[Ni]2(S1)SC(=C(S2)C#N)C#N)C#N.N#CC1=C(S[Ni]2(S1)SC(=C(S2)C#N)C#N)C#N.[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)SC(C)C)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)SC(C)C.N#CC1=C(S[Ni]2(S1)SC(=C(S2)C#N)C#N)C#N
• Title of publication: Biferrocenium salts with magnetite-like mixed-valence iron: coexistence of Fe3+ and Fe2.5+ in the crystal
• Authors of publication: Tomoyuki Mochida; Eri Nagabuchi; Masashi Takahashi; Hatsumi Mori
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2481
• a: 10.4988 ± 0.0014 Å
• b: 12.0318 ± 0.0016 Å
• c: 17.227 ± 0.002 Å
• α: 95.436 ± 0.003°
• β: 92.971 ± 0.003°
• γ: 103.641 ± 0.003°
• Cell volume: 2099 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0827
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No