Information card for entry 7230516

Structure parameters

• Formula: C9 H6.46 F1.54 O2
• Calculated formula: C9 H6.459 F1.541 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: 6.326 ± 0.004 Å
• b: 3.7474 ± 0.0014 Å
• c: 32.081 ± 0.017 Å
• α: 90°
• β: 91.7 ± 0.03°
• γ: 90°
• Cell volume: 760.2 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1508
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.2628
• Weighted residual factors for all reflections included in the refinement: 0.3089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No