Information card for entry 1564944

Structure parameters

• Formula: C20 H14 O2
• Calculated formula: C20 H14 O2
• SMILES: c1(c2ccc3cccc4c3c2c(c(c1)C(=O)C)cc4)C(=O)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: 7.15 ± 0.01 Å
• b: 16.17 ± 0.03 Å
• c: 11.288 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1305 ± 3 ų
• Cell temperature: 295.4 ± 0.6 K
• Ambient diffraction temperature: 295.4 ± 0.6 K
• Ambient diffracton pressure: 520500 kPa
• Sample pressure history: Pressurized to 0.5 GPa and left to stabilize over 24 hours.
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9283
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No