Information card for entry 7228299

Structure parameters

• Formula: C18 H26 Cl4 Fe2
• Calculated formula: C18 H26 Cl4 Fe2
• SMILES: [Fe]12345678([cH]9[c]1([c]2(C)[c]3([c]49C)C)C)[cH]1[c]5([c]6(C)[c]7([c]81C)C)C.[Fe](Cl)(Cl)(Cl)[Cl-]
• 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: 9.064 ± 0.005 Å
• b: 15.866 ± 0.009 Å
• c: 16.381 ± 0.01 Å
• α: 70.651 ± 0.007°
• β: 89.289 ± 0.008°
• γ: 86.092 ± 0.007°
• Cell volume: 2217 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.2648
• Weighted residual factors for all reflections included in the refinement: 0.2694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No