Information card for entry 4510146

Structure parameters

• Formula: C50 H30 F8 Fe2 N8
• Calculated formula: C50 H30 F8 Fe2 N8
• SMILES: [cH]12[cH]3[Fe]4567891([cH]1[cH]4[cH]7[cH]8[c]91[c]14[cH]7[cH]8[cH]9[cH]1[Fe]1%10%11%124789[cH]4[cH]1[cH]%10[cH]%11[c]%124C(C)C)[cH]2[cH]5[c]36C(C)C.FC1C(=C(C#N)C#N)C(F)=C(F)C(=C(C#N)C#N)C=1F.FC1C(=C(C#N)C#N)C(F)=C(F)C(=C(C#N)C#N)C=1F
• 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: 8.618 ± 0.003 Å
• b: 10.569 ± 0.005 Å
• c: 11.615 ± 0.005 Å
• α: 102.884 ± 0.006°
• β: 90.817 ± 0.006°
• γ: 94.545 ± 0.006°
• Cell volume: 1027.5 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No