Information card for entry 7245503

Structure parameters

• Formula: C18 H40 Cl Fe N10 S6
• Calculated formula: C18 H40 Cl Fe N10 S6
• Title of publication: Structural phase transition and dielectric relaxation in an organic-inorganic hybrid compound: [(CH3)3NH]4[Fe(SCN)6]Cl
• Authors of publication: Wang, Ping; Chen, Ming-Kun; Tong, Yu-Qiao; Yin, Shi-Qing; Huang, Bo
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 12.806 ± 0.002 Å
• b: 16.361 ± 0.003 Å
• c: 17.171 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3597.7 ± 1.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.1668
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No