Information card for entry 1564948

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: 6.9714 ± 0.0016 Å
• b: 16.139 ± 0.005 Å
• c: 11.072 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1245.7 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Ambient diffracton pressure: 1298000 kPa
• Sample pressure history: Pressurized to 1.3 GPa and left to stabilize over 24 hours.
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.1909
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.2581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No