Information card for entry 7062354

Structure parameters

• Formula: C26 H20 N4 O
• Calculated formula: C26 H20 N4 O
• SMILES: n1c(n2nc(c3ccccc3)cc2c2ccccc2)cc(nc1c1ccccc1O)C
• 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: 10.0306 ± 0.0009 Å
• b: 10.1285 ± 0.0009 Å
• c: 12.2622 ± 0.001 Å
• α: 94.126 ± 0.003°
• β: 113.697 ± 0.003°
• γ: 109.74 ± 0.003°
• Cell volume: 1042.06 ± 0.16 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No