Information card for entry 1571603

Structure parameters

• Formula: C20 H14 O2
• Calculated formula: C20 H14 O2
• SMILES: O=C(c1c2ccc3cccc4ccc(c(c1)C(=O)C)c2c34)C
• Title of publication: Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.
• Authors of publication: Zwolenik, A.; Tchoń, D; Makal, A.
• Journal of publication: IUCrJ
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 4
• a: 6.8196 ± 0.001 Å
• b: 10.5519 ± 0.0014 Å
• c: 17.3617 ± 0.0017 Å
• α: 90°
• β: 100.735 ± 0.012°
• γ: 90°
• Cell volume: 1227.5 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 571.15 K
• Sample pressure history: Pressurized to 1.7 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: 0.1533
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.2757
• Weighted residual factors for all reflections included in the refinement: 0.3359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1178
• Diffraction radiation wavelength: 0.41618 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No