Information card for entry 7249115

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: 9.2009 ± 0.0004 Å
• b: 7.309 ± 0.0003 Å
• c: 10.0763 ± 0.0005 Å
• α: 90°
• β: 98.993 ± 0.005°
• γ: 90°
• Cell volume: 669.3 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 293 ± 2 K
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No