Information card for entry 7249110

Structure parameters

• Formula: C20 H14 O2
• Calculated formula: C20 H14 O2
• Title of publication: On the importance of low-frequency modes in predicting pressure-induced phase transitions
• Authors of publication: Hoser, Anna A.; Zwolenik, Aleksandra; Makal, Anna Maria
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2024
• a: 9.03 ± 0.04 Å
• b: 7.104 ± 0.004 Å
• c: 9.88 ± 0.04 Å
• α: 90°
• β: 101.4 ± 0.5°
• γ: 90°
• Cell volume: 621 ± 4 ų
• Cell temperature: 290.4 ± 0.4 K
• Ambient diffraction temperature: 290.15 K
• Ambient diffracton pressure: 1760000 kPa
• Sample pressure history: Pressurized to 1.76 GPa.
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2367
• Residual factor for significantly intense reflections: 0.1269
• Weighted residual factors for significantly intense reflections: 0.3051
• Weighted residual factors for all reflections included in the refinement: 0.3888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No