Information card for entry 1542913

Structure parameters

• Chemical name: 1-phenyl-3 (pyren-1-yl)-1H-pyrazole
• Formula: C25 H16 N2
• Calculated formula: C25 H16 N2
• SMILES: n1(nc(c2c3ccc4cccc5ccc(cc2)c3c45)cc1)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: 9.94167 ± 0.00014 Å
• b: 11.68932 ± 0.00013 Å
• c: 15.15921 ± 0.00019 Å
• α: 90°
• β: 107.862 ± 0.0015°
• γ: 90°
• Cell volume: 1676.76 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No