Information card for entry 7214303

Structure parameters

• Formula: C7 H15 Cl3 N2 O8
• Calculated formula: C7 H15 Cl3 N2 O8
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].ClC[N+]12CC[NH+](CC1)CC2
• 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: 12.659 ± 0.004 Å
• b: 16.121 ± 0.005 Å
• c: 13.197 ± 0.004 Å
• α: 90°
• β: 91.231 ± 0.004°
• γ: 90°
• Cell volume: 2692.6 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0969
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2124
• Weighted residual factors for all reflections included in the refinement: 0.2178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No