Information card for entry 7062353

Structure parameters

• Formula: C16 H16 N4 O
• Calculated formula: C16 H16 N4 O
• SMILES: Oc1c(c2nc(n3nc(cc3C)C)cc(n2)C)cccc1
• Title of publication: Dual emission of ESIPT-capable 2-(2-hydroxyphenyl)-4-(1H-pyrazol-1-yl)pyrimidines: interplay of fluorescence and phosphorescence
• Authors of publication: Shekhovtsov, Nikita A.; Nikolaenkova, Elena B.; Ryadun, Alexey A.; Vorobyeva, Sofia N.; Krivopalov, Viktor P.; Bushuev, Mark B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 13
• Pages of publication: 6361 - 6377
• a: 15.0005 ± 0.0005 Å
• b: 5.266 ± 0.0002 Å
• c: 18.7118 ± 0.0007 Å
• α: 90°
• β: 113.311 ± 0.001°
• γ: 90°
• Cell volume: 1357.44 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.099
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No