Information card for entry 7244863

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: 17.7929 ± 0.0009 Å
• b: 15.3944 ± 0.0008 Å
• c: 16.2435 ± 0.0008 Å
• α: 90°
• β: 116.214 ± 0.001°
• γ: 90°
• Cell volume: 3991.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1597
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.2361
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No