Information card for entry 7225511

Structure parameters

• Chemical name: (Z)-2-(2,3-Dimethylphenyl)-4-((1-(2,3-dimethylphenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl)methylene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
• Formula: C25 H26 N4 O2
• Calculated formula: C25 H26 N4 O2
• SMILES: N1(N=C(/C(=C/c2c(O)n(nc2C)c2c(c(ccc2)C)C)C1=O)C)c1c(c(ccc1)C)C
• Title of publication: Straightforward synthesis of diverse dipyrazolylmethane derivatives and their application for fluorescence sensing of Cu2+ions
• Authors of publication: Kaliraj, Kaliappan; Xia, Likai; Edison, Thomas Nesakumar Jebakumar Immanuel; Lee, Yong Rok
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 61
• Pages of publication: 56323
• a: 9.4901 ± 0.0006 Å
• b: 11.3584 ± 0.0007 Å
• c: 20.3272 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2191.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No