Information card for entry 7232965

Structure parameters

• Formula: C12 H13 F4 N O4
• Calculated formula: C12 H13 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: 9.5943 ± 0.0008 Å
• b: 20.769 ± 0.002 Å
• c: 6.8719 ± 0.0006 Å
• α: 90°
• β: 94.423 ± 0.008°
• γ: 90°
• Cell volume: 1365.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0958
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No