Information card for entry 2231609

Structure parameters

• Chemical name: 3,5-Dimethyl-1<i>H</i>-pyrazole‒2-hydroxy-5-(phenyldiazenyl)benzoic acid (1/1)
• Formula: C18 H18 N4 O3
• Calculated formula: C18 H18 N4 O3
• SMILES: [nH]1nc(cc1C)C.N(=Nc1ccccc1)c1ccc(O)c(C(=O)O)c1
• Title of publication: 3,5-Dimethyl-1<i>H</i>-pyrazole‒2-hydroxy-5-(phenyldiazenyl)benzoic acid (1/1)
• Authors of publication: Xu, Yichao; Jin, Shouwen; Zhu, Jianlong; Liu, Ying-Jia; Shi, Chuan-Chuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2528
• a: 11.4871 ± 0.0011 Å
• b: 12.4746 ± 0.0013 Å
• c: 13.2235 ± 0.0016 Å
• α: 86.65 ± 0.002°
• β: 67.54 ± 0.001°
• γ: 77.715 ± 0.001°
• Cell volume: 1710.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1412
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes