Information card for entry 4510627

Structure parameters

• Formula: C9 H7.43 F0.57 O4
• Calculated formula: C9 H7.43 F0.57 O4
• Title of publication: “In-SilicoSeeding”: Isostructurality and Pseudoisostructurality in a Family of Aspirin Derivatives
• Authors of publication: Kendrick, John; Montis, Riccardo; Hursthouse, Michael B.; Leusen, Frank J. J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2906
• a: 9.8775 ± 0.0005 Å
• b: 4.8547 ± 0.0002 Å
• c: 18.343 ± 0.001 Å
• α: 90°
• β: 104.957 ± 0.002°
• γ: 90°
• Cell volume: 849.79 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0799
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No