Information card for entry 7230538

Structure parameters

• Formula: C9 H6.49 F1.51 O2
• Calculated formula: C9 H6.487 F1.513 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: 6.578 ± 0.002 Å
• b: 3.7325 ± 0.001 Å
• c: 31.302 ± 0.011 Å
• α: 90°
• β: 90.178 ± 0.015°
• γ: 90°
• Cell volume: 768.5 ± 0.4 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 4
• 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: 0.1023
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No