Information card for entry 7214304

Structure parameters

• Formula: C7 H15 Cl3 N2 O8
• Calculated formula: C7 H15 Cl3 N2 O8
• Title of publication: Temperature-induced reversible structural phase transition of 1-(chloromethyl)-1,4-diazoniabicyclo[2.2.2]octane bis(perchlorate)
• Authors of publication: Chen, Li-Zhuang; Huang, Deng-Deng; Ge, Jia-Zhen; Wang, Fang-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 2944
• a: 13.3098 ± 0.0012 Å
• b: 12.7949 ± 0.0012 Å
• c: 16.0119 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2726.8 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No