Information card for entry 4510150

Structure parameters

• Formula: C42 H40 F2 Fe2 N4
• Calculated formula: C42 H40 F2 Fe2 N4
• SMILES: [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)C)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)CC(C)(C)C.C1(=C(C#N)C#N)C(=CC(=C(C#N)C#N)C(=C1)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: 12.0515 ± 0.0007 Å
• b: 12.685 ± 0.0008 Å
• c: 14.0055 ± 0.0008 Å
• α: 99.383 ± 0.001°
• β: 112.387 ± 0.001°
• γ: 102.404 ± 0.001°
• Cell volume: 1861.07 ± 0.19 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0533
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No