Information card for entry 4507717

Structure parameters

• Formula: C8 H13 Cl F2 N2 O2
• Calculated formula: C8 H13 Cl F2 N2 O2
• SMILES: N12CC[NH+](CC2)CC1.ClC(F)(F)C(=O)[O-]
• Title of publication: Switchable Dielectric Phase Transition Induced by Ordering of Twisting Motion in 1,4-Diazabicyclo[2.2.2]octane Chlorodifluoroacetate
• Authors of publication: Shi, Xiaojun; Luo, Junhua; Sun, Zhihua; Li, Shigeng; Ji, Chengmin; Li, Lina; Han, Liang; Zhang, Shuquan; Yuan, Daqiang; Hong, Maochun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 2081
• a: 9.116 ± 0.005 Å
• b: 18.023 ± 0.01 Å
• c: 21.227 ± 0.01 Å
• α: 90°
• β: 115.33 ± 0.02°
• γ: 90°
• Cell volume: 3152 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.112
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2157
• Weighted residual factors for all reflections included in the refinement: 0.253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No