Information card for entry 7228295

Structure parameters

• Formula: C18 H26 Cl4 Fe Ga
• Calculated formula: C18 H26 Cl4 Fe Ga
• SMILES: [Ga](Cl)(Cl)(Cl)[Cl-].[Fe]12345678([cH]9[c]1([c]2(C)[c]3([c]49C)C)C)[cH]1[c]6([c]5(C)[c]7([c]81C)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: 9.0583 ± 0.0013 Å
• b: 15.893 ± 0.002 Å
• c: 16.379 ± 0.002 Å
• α: 70.496 ± 0.002°
• β: 89.297 ± 0.002°
• γ: 86.103 ± 0.002°
• Cell volume: 2217.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.043
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No