Information card for entry 7245806

Structure parameters

• Formula: C11 H8 F2 N2 O5
• Calculated formula: C11 H8 F2 N2 O5
• Title of publication: Effects of fluorine bonding and nonbonding interactions on 19F chemical shifts
• Authors of publication: Lu, Yang; Sun, Mingming; Xi, Ning
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 49
• Pages of publication: 32082 - 32096
• a: 10.7705 ± 0.0004 Å
• b: 9.1548 ± 0.0003 Å
• c: 12.1836 ± 0.0005 Å
• α: 90°
• β: 108.428 ± 0.004°
• γ: 90°
• Cell volume: 1139.72 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No