Information card for entry 7241743

Structure parameters

• Formula: C46 H37 Cd Cl I4 S32
• Calculated formula: C46 H37 Cd0.999 Cl I3.996 S32
• Title of publication: Phase transformations of iodine-containing dual-layered conductor θ-(ET)4CdI4(PhCl) upon cooling
• Authors of publication: Shilov, Gennadii V.; Zhilyaeva, Elena I.; Flakina, Alexandra M.; Aldoshin, Sergey M.; Konarev, Dmitri V.; Lyubovskii, Rustem B.; Lyubovskaya, Rimma N.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 46
• Pages of publication: 8054 - 8062
• a: 9.6448 ± 0.0009 Å
• b: 76.132 ± 0.0012 Å
• c: 9.7076 ± 0.001 Å
• α: 90°
• β: 90.2°
• γ: 90°
• Cell volume: 7128 ± 1 ų
• Cell temperature: 185 ± 1 K
• Ambient diffraction temperature: 185.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1493
• Residual factor for significantly intense reflections: 0.1263
• Weighted residual factors for significantly intense reflections: 0.3201
• Weighted residual factors for all reflections included in the refinement: 0.3429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No