Information card for entry 7232954

Structure parameters

• Formula: C14 H7 D2 F4 N O4
• Calculated formula: C14 H7 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: 9.666 ± 0.0007 Å
• b: 10.5577 ± 0.0008 Å
• c: 13.3682 ± 0.0011 Å
• α: 90°
• β: 97.575 ± 0.007°
• γ: 90°
• Cell volume: 1352.33 ± 0.18 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: 0.0875
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No