Information card for entry 7228296

Structure parameters

• Chemical name: octamethylferrocenium tricyanomethanide
• Formula: C22 H26 Fe N3
• Calculated formula: C22 H26 Fe N3
• SMILES: [Fe]12345678([c]9([c]5([c]6([c]1([cH]39)C)C)C)C)[c]1([c]7([cH]4[c]2([c]81C)C)C)C.C(#N)[C-](C#N)C#N
• 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: 12.203 ± 0.002 Å
• b: 11.584 ± 0.002 Å
• c: 28.223 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3989.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.268
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No