Information card for entry 7246756

Structure parameters

• Formula: C13 H16 F N O5
• Calculated formula: C13 H16 F N O5
• Title of publication: On the pairwise cocrystallization of racemic compounds
• Authors of publication: Zhou, Fuli; Body, Carole; Robeyns, Koen; Leyssens, Tom; Shemchuk, Oleksii
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 20
• Pages of publication: 3060 - 3065
• a: 12.591 ± 0.002 Å
• b: 8.7414 ± 0.0012 Å
• c: 12.6758 ± 0.0014 Å
• α: 90°
• β: 104.824 ± 0.014°
• γ: 90°
• Cell volume: 1348.7 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No