Information card for entry 7241744

Structure parameters

• Formula: C46 H37 Cd Cl I4 S32
• Calculated formula: C46 H37 Cd Cl I4 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: 9.5531 ± 0.0008 Å
• b: 9.7052 ± 0.0008 Å
• c: 76.0688 ± 0.001 Å
• α: 89.884 ± 0.004°
• β: 89.917 ± 0.004°
• γ: 89.798 ± 0.007°
• Cell volume: 7052.6 ± 0.8 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: I -1
• Hall space group symbol: -I 1
• Residual factor for all reflections: 0.1281
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.2609
• Weighted residual factors for all reflections included in the refinement: 0.2897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No