Information card for entry 1564949

Structure parameters

• Formula: C20 H14 O2
• Calculated formula: C20 H14 O2
• SMILES: O=C(c1c2ccc3cccc4ccc(c(c1)C(=O)C)c2c34)C
• Title of publication: Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2{^i̧rc}AP
• Authors of publication: Tchoń, D.; Makal, A.
• Journal of publication: IUCrJ
• Year of publication: 2021
• Journal volume: 8
• Journal issue: 6
• a: 6.8697 ± 0.0019 Å
• b: 15.96 ± 0.002 Å
• c: 11.1099 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 95.074 ± 0.017°
• Cell volume: 1213.3 ± 0.4 ų
• Cell temperature: 295.4 ± 0.4 K
• Ambient diffraction temperature: 295.4 ± 0.4 K
• Ambient diffracton pressure: 2029000 kPa
• Sample pressure history: Pressurized to 2.0 GPa and left to stabilize over 24 hours.
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 1 21/a
• Hall space group symbol: -P 2ac
• Residual factor for all reflections: 0.2303
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No