Information card for entry 7232964

Structure parameters

• Formula: C17 H21 D2 F4 N O4
• Calculated formula: C17 H21 D2 F4 N O4
• Title of publication: Geometric H/D isotope effect in a series of organic salts involving short O‒H⋯O hydrogen bonds between carboxyl and carboxylate groups
• Authors of publication: Jin, Tong; Zhang, Wen
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 29
• Pages of publication: 4238
• a: 8.4573 ± 0.0012 Å
• b: 9.7338 ± 0.0014 Å
• c: 12.66 ± 0.002 Å
• α: 69.848 ± 0.014°
• β: 74.392 ± 0.013°
• γ: 79.621 ± 0.012°
• Cell volume: 937.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No