Information card for entry 7243466

Structure parameters

• Formula: C46 H36 Br4 Cl2 S32 Zn
• Calculated formula: C46 H36 Br4 Cl2 S32 Zn
• Title of publication: Evolution of crystal structure of dual layered molecular conductor (ET)4ZnBr4(C6H4Cl2) with temperature
• Authors of publication: Shilov, Gennady V.; Zhilyaeva, Elena I.; Aldoshin, Sergey M.; Flakina, Alexandra M.; Lyubovskii, Rustem B.; Pesotskii, Sergei I.; Lyubovskaya, Rimma N.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 37
• Pages of publication: 6620 - 6625
• a: 9.3549 ± 0.0002 Å
• b: 9.9886 ± 0.0003 Å
• c: 74.2441 ± 0.0018 Å
• α: 91.25 ± 0.002°
• β: 90.478 ± 0.002°
• γ: 90.243 ± 0.002°
• Cell volume: 6935.6 ± 0.3 ų
• Cell temperature: 240 ± 1 K
• Ambient diffraction temperature: 240 ± 0.1 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: 0.1116
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No