Information card for entry 7230536

Structure parameters

• Formula: C9 H6 F2 O2
• Calculated formula: C9 H6 F2 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: 3.8154 ± 0.0004 Å
• b: 6.3634 ± 0.0006 Å
• c: 32.845 ± 0.003 Å
• α: 90°
• β: 91.146 ± 0.003°
• γ: 90°
• Cell volume: 797.28 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No