Information card for entry 1542914

Structure parameters

• Chemical name: 1-phenyl-5 (pyren-1-yl)-1H-pyrazole
• Formula: C25 H16 N2
• Calculated formula: C25 H16 N2
• SMILES: n1(nccc1c1c2ccc3cccc4ccc(cc1)c2c34)c1ccccc1
• Title of publication: Synthesis, regioselective aerobic Pd(ii)-catalyzed C-H bond alkenylation and the photophysical properties of pyrenylphenylpyrazoles.
• Authors of publication: Flamholc, Rafał; Zakrzewski, Janusz; Makal, Anna; Brosseau, Arnaud; Métivier, Rémi
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2016
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 580 - 588
• a: 9.13704 ± 0.0001 Å
• b: 8.8076 ± 0.00013 Å
• c: 21.4207 ± 0.0002 Å
• α: 90°
• β: 93.0448 ± 0.001°
• γ: 90°
• Cell volume: 1721.41 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No