Information card for entry 4030690

Structure parameters

• Formula: C29 H32 O2
• Calculated formula: C29 H32 O2
• SMILES: O(C(=O)/C=C/c1cc2cc(cc3ccc4cc(cc1c4c23)C(C)(C)C)C(C)(C)C)CC
• Title of publication: Aerobic Palladium(II)-Catalyzed Dehydrogenative Heck Reaction in the Synthesis of Pyrenyl Fluorophores. A Photophysical Study of β-Pyrenyl Acrylates in Solution and in the Solid State.
• Authors of publication: Piotrowicz, Michał; Zakrzewski, Janusz; Métivier, Rémi; Brosseau, Arnaud; Makal, Anna; Woźniak, Krzysztof
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 2573 - 2581
• a: 19.0777 ± 0.0003 Å
• b: 6.19859 ± 0.0001 Å
• c: 19.4124 ± 0.0003 Å
• α: 90°
• β: 94.8297 ± 0.0015°
• γ: 90°
• Cell volume: 2287.46 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No