Information card for entry 7249112

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: 8.017 ± 0.003 Å
• b: 23 ± 0.03 Å
• c: 7.369 ± 0.003 Å
• α: 90°
• β: 95.75 ± 0.03°
• γ: 90°
• Cell volume: 1351.9 ± 1.9 ų
• Cell temperature: 287 ± 7 K
• Ambient diffraction temperature: 287.15 K
• Ambient diffracton pressure: 510000 kPa
• Sample pressure history: Pressurized to 0.51 GPa.
• Number of distinct elements: 3
• 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: 0.3215
• Residual factor for significantly intense reflections: 0.148
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No