Information card for entry 7249116

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: 7.1511 ± 0.00013 Å
• b: 10.90793 ± 0.00019 Å
• c: 17.7744 ± 0.0003 Å
• α: 90°
• β: 102.494 ± 0.0019°
• γ: 90°
• Cell volume: 1353.63 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• 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: 0.0631
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No