Information card for entry 4309908

Structure parameters

• Formula: C38 H38 Fe2 N4 Ni S4
• Calculated formula: C38 H38 Fe2 N4 Ni S4
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[c]1([cH]%10[cH]%11[cH]%12[cH]%131)CC(C)(C)C)[c]1([cH]8[cH]7[cH]6[cH]51)CC(C)(C)C
• Title of publication: Biferrocene-M(mnt)2 Charge-Transfer Complexes (M = Ni, Co; mnt = Maleonitriledithiolate). Structure, Valence States, and Magnetic Properties
• Authors of publication: Tomoyuki Mochida; Kousuke Takazawa; Hideaki Matsui; Masashi Takahashi; Masuo Takeda; Michiko Sato; Yutaka Nishio; Koji Kajita; Hatsumi Mori
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8628 - 8641
• a: 8.409 ± 0.003 Å
• b: 23.667 ± 0.004 Å
• c: 19.336 ± 0.004 Å
• α: 90°
• β: 94.75 ± 0.03°
• γ: 90°
• Cell volume: 3835 ± 1.7 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No