Information card for entry 7244862

Structure parameters

• Formula: C32 H56 N6 Ni S4
• Calculated formula: C32 H56 N6 Ni S4
• Title of publication: Formation of Organic Ion Cocrystals, Phase Transition and Ion Conduction
• Authors of publication: Qian, yin; Wang, Yi-Ming; Xu, Lei; Yao, Wanwan; Shao, Dong-Sheng; Ren, XiaoMing
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 10.2851 ± 0.0005 Å
• b: 12.7962 ± 0.0007 Å
• c: 15.8552 ± 0.0008 Å
• α: 90°
• β: 105.97 ± 0.0012°
• γ: 90°
• Cell volume: 2006.18 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No