Information card for entry 7217198

Structure parameters

• Formula: C20 H12 O
• Calculated formula: C20 H12 O
• SMILES: c1(c2ccc3cccc4ccc(cc1)c2c34)C(=O)C#CC
• Title of publication: A new class of pyrenyl solid-state emitters:1-pyrenyl ynones. Synthesis via the Friedel-Crafts route, molecular and electronic structure and photophysical properties
• Authors of publication: Zakrzewski, Janusz; Flamholc, Rafał; Plażuk, Damian; Metivier, Remi; Nakatani, Keitaro; Makal, Anna Maria; Wozniak, Krzysztof
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 6.9872 ± 0.0002 Å
• b: 22.0728 ± 0.0008 Å
• c: 8.3974 ± 0.0003 Å
• α: 90°
• β: 97.838 ± 0.002°
• γ: 90°
• Cell volume: 1283.01 ± 0.08 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0666
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No