Information card for entry 4134073

Structure parameters

• Formula: C10 H10 Cl4 Fe2
• Calculated formula: C10 H10 Cl4 Fe2
• SMILES: [cH]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]7[cH]61)[cH]3[cH]9[cH]28.Cl[Fe](Cl)(Cl)[Cl-]
• Title of publication: Narrow Band Gap Observed in a Molecular Ferroelastic: Ferrocenium Tetrachloroferrate.
• Authors of publication: Zhang, Han-Yue; Hu, Chun-Li; Hu, Zhao-Bo; Mao, Jiang-Gao; Song, You; Xiong, Ren-Gen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 13.8181 ± 0.0013 Å
• b: 8.7371 ± 0.0009 Å
• c: 11.9538 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1443.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2354
• Weighted residual factors for all reflections included in the refinement: 0.2507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No