Information card for entry 7230522

Structure parameters

• Formula: C9 H7 F O2
• Calculated formula: C9 H7 F O2
• Title of publication: Exploring the structural landscape with ‘partial’ fluoro-substitution as a probe
• Authors of publication: Chakraborty, Shaunak; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 20
• Pages of publication: 2793
• a: 3.886 ± 0.01 Å
• b: 6.464 ± 0.016 Å
• c: 31.73 ± 0.08 Å
• α: 90°
• β: 92.54 ± 0.03°
• γ: 90°
• Cell volume: 796 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.126
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2832
• Weighted residual factors for all reflections included in the refinement: 0.3283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No