Information card for entry 7244861

Structure parameters

• Formula: C16 H24 N6 Ni S4
• Calculated formula: C16 H24 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: 8.0311 ± 0.0006 Å
• b: 9.269 ± 0.0007 Å
• c: 9.4907 ± 0.0007 Å
• α: 114.353 ± 0.003°
• β: 103.978 ± 0.003°
• γ: 100.933 ± 0.003°
• Cell volume: 590.19 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No