Information card for entry 8105725

Structure parameters

• Formula: C22 H18 I N3 O2
• Calculated formula: C22 H18 I N3 O2
• SMILES: c1(ccc(cc1)C)N1C(=O)/C(C(=N1)C)=C(\Nc1ccc(cc1)I)c1ccco1
• Title of publication: Crystal structure of (Z)-4-(furan-2-yl((4-iodophenyl)amino)methylene)-5-methyl-2(p-tolyl)-2,4-dihydro-3H-pyrazol-3-one, C21H16I N3O2
• Authors of publication: Li, Zhang; Qiong, Wu; Jin, Tong-Yin; Zhang, Ya-Zhai; Wang, Xiao-Zhong; Zhang, Heng-Qiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 467 - 469
• a: 12.7439 ± 0.0009 Å
• b: 11.8391 ± 0.0008 Å
• c: 13.4459 ± 0.0007 Å
• α: 90°
• β: 99.803 ± 0.005°
• γ: 90°
• Cell volume: 1999 ± 0.2 ų
• Cell temperature: 173 ± 10 K
• Ambient diffraction temperature: 173 ± 10 K
• Number of distinct elements: 5
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No