Information card for entry 4508204

Structure parameters

• Formula: C10 H16 Cl D7 N2 O7
• Calculated formula: C10 H16 Cl D7 N2 O7
• SMILES: O=C(O[2H])C[N+]12CC[N+](CC2)(CC1)CC(=O)[O-].O([2H])[2H].[Cl-].O([2H])[2H].O([2H])[2H]
• Title of publication: Reversible Phase Transition of 1,4-Diazoniabicyclo[2.2.2]octane-1-acetate-4-acetic Acid Chloride Trihydrate
• Authors of publication: Zhang, Yi; Liao, Wei-Qiang; Ye, Heng-Yun; Fu, Da-Wei; Xiong, Ren-Gen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 4025
• a: 6.992 ± 0.002 Å
• b: 11.728 ± 0.004 Å
• c: 17.769 ± 0.006 Å
• α: 90°
• β: 98.469 ± 0.005°
• γ: 90°
• Cell volume: 1441.2 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2353
• Weighted residual factors for all reflections included in the refinement: 0.2559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No