Information card for entry 4134072

Structure parameters

• Formula: C10 H10 Cl4 Fe Ga
• Calculated formula: C10 H10 Cl4 Fe Ga
• SMILES: [cH]12[cH]3[Fe]4567891([cH]1[cH]4[cH]9[cH]8[cH]71)[cH]2[cH]5[cH]36.Cl[Ga]([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: 13.902 ± 0.002 Å
• b: 8.7619 ± 0.0014 Å
• c: 11.972 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1458.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1431
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No