Information card for entry 7228300

Structure parameters

• Chemical name: Octamethylferrocenium tetracyanoborate
• Formula: C22 H26 B Fe N4
• Calculated formula: C22 H26 B Fe N4
• SMILES: [B-](C#N)(C#N)(C#N)C#N.[c]12([c]3([c]4([c]5([Fe]6789134([cH]25)[cH]1[c]6([c]7([c]8([c]91C)C)C)C)C)C)C)C
• Title of publication: Paramagnetic ionic plastic crystals containing the octamethylferrocenium cation: counteranion dependence of phase transitions and crystal structures
• Authors of publication: Mochida, Tomoyuki; Ishida, Mai; Tominaga, Takumi; Takahashi, Kazuyuki; Sakurai, Takahiro; Ohta, Hitoshi
• Journal of publication: Phys. Chem. Chem. Phys.
• Year of publication: 2017
• a: 19.357 ± 0.002 Å
• b: 19.357 ± 0.002 Å
• c: 23.627 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8852.9 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No