Information card for entry 7232971

Structure parameters

• Formula: C12 H9 D4 F4 N O5
• Calculated formula: C12 H9 D4 F4 N O5
• 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: 9.6156 ± 0.0018 Å
• b: 17.699 ± 0.003 Å
• c: 9.019 ± 0.002 Å
• α: 90°
• β: 110.26 ± 0.02°
• γ: 90°
• Cell volume: 1439.9 ± 0.5 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: 0.105
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1299
• 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