Information card for entry 4510153

Structure parameters

• Formula: C36 H34 Fe2 N4 Ni S4
• Calculated formula: C36 H34 Fe2 N4 Ni S4
• 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: 8.226 ± 0.003 Å
• b: 21.294 ± 0.007 Å
• c: 20.955 ± 0.006 Å
• α: 90°
• β: 95.088 ± 0.006°
• γ: 90°
• Cell volume: 3656 ± 2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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 all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No