Information card for entry 7232972

Structure parameters

• Formula: C11 H3 D3 F4 N2 O4
• Calculated formula: C11 H3 D3 F4 N2 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: 7.1303 ± 0.0006 Å
• b: 17.4758 ± 0.0013 Å
• c: 9.7449 ± 0.0007 Å
• α: 90°
• β: 102.38 ± 0.008°
• γ: 90°
• Cell volume: 1186.05 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No