Information card for entry 4510144

Structure parameters

• Formula: C62 H36 F6 Fe2 N12 S2
• Calculated formula: C62 H36 F6 Fe2 N12 S2
• SMILES: [c]12([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[c]4([cH]%10[cH]9[cH]8[cH]34)SC(C)C)[cH]3[cH]4[cH]5[cH]2[Fe]26781345[c]1([cH]8[cH]7[cH]6[cH]21)SC(C)C.N#CC(=C1C=C(F)C(=C(C#N)C#N)C=C1F)C#N.N#CC(=C1C(F)=CC(=C(C#N)C#N)C(F)=C1)C#N.FC1C(=C(C#N)C#N)C=C(F)C(=C(C#N)C#N)C=1
• Title of publication: Charge-Transfer Salts of Biferrocene Derivatives with F2- and F4-Tetracyanoquinodimethane: Correlation Between Donor‒Acceptor Ratios and Cation Valence States
• Authors of publication: Mochida, Tomoyuki; Funasako, Yusuke; Nagabuchi, Eri; Mori, Hatsumi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1459
• a: 8.8461 ± 0.0013 Å
• b: 10.328 ± 0.0015 Å
• c: 15.349 ± 0.002 Å
• α: 107.093 ± 0.003°
• β: 103.143 ± 0.003°
• γ: 94.373 ± 0.003°
• Cell volume: 1289.8 ± 0.3 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: 0.1244
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.2108
• Weighted residual factors for all reflections included in the refinement: 0.2385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No