Information card for entry 2217961

Structure parameters

• Chemical name: 4-{[(1,3-Benzothiazolium-2-yl)hydrazono](phenyl)methyl}-3-methyl-1- phenyl-1H-pyrazol-5-olate monohydrate
• Formula: C24 H21 N5 O2 S
• Calculated formula: C24 H21 N5 O2 S
• SMILES: s1c([nH+]c2c1cccc2)N\N=C(c1ccccc1)/c1c([O-])n(nc1C)c1ccccc1.O
• Title of publication: 4-{[(1,3-Benzothiazolium-2-yl)hydrazono](phenyl)methyl}-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olate monohydrate
• Authors of publication: Sun, Yi-Feng; Cui, Yi-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o690
• a: 7.1059 ± 0.0016 Å
• b: 12.906 ± 0.003 Å
• c: 13.439 ± 0.003 Å
• α: 67.173 ± 0.004°
• β: 85.597 ± 0.004°
• γ: 76.226 ± 0.004°
• Cell volume: 1103.1 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes