Information card for entry 4510147

Structure parameters

• Formula: C52 H34 F8 Fe2 N8
• Calculated formula: C52 H34 F8 Fe2 N8
• SMILES: C(C)(C)C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)CC(C)C.C1(=C(C#N)C#N)C(=C(C(=C(C#N)C#N)C(=C1F)F)F)F.C1(=C(C#N)C#N)C(=C(C(=C(C#N)C#N)C(=C1F)F)F)F
• 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: 23.7236 ± 0.0009 Å
• b: 13.0622 ± 0.0005 Å
• c: 29.5079 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9144 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No