Information card for entry 1573201

Structure parameters

• Formula: C20 H14 O2
• Calculated formula: C20 H14 O2
• SMILES: c12c3c(cc(c2ccc2c1c(cc3)ccc2)C(=O)C)C(=O)C
• Title of publication: Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene.
• Authors of publication: Zwolenik, A.; Makal, A.
• Journal of publication: IUCrJ
• Year of publication: 2025
• Journal volume: 12
• Journal issue: 1
• a: 7.1494 ± 0.00018 Å
• b: 10.9139 ± 0.0003 Å
• c: 17.7592 ± 0.0005 Å
• α: 90°
• β: 102.584 ± 0.003°
• γ: 90°
• Cell volume: 1352.42 ± 0.07 ų
• Cell temperature: 109.99 ± 0.12 K
• Ambient diffraction temperature: 109.99 ± 0.12 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: 0.0287
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0543
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No