Information card for entry 2231101

Structure parameters

• Chemical name: 1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-aminium chloride‒ thiourea (1/1)
• Formula: C12 H18 Cl N5 O S
• Calculated formula: C12 H18 Cl N5 O S
• SMILES: O=C1N(N(C(=C1[NH3+])C)C)c1ccccc1.S=C(N)N.[Cl-]
• Title of publication: 1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-aminium chloride‒thiourea (1/1)
• Authors of publication: Murtaza, Shahzad; Hamza, Muhammad; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2193
• a: 9.9733 ± 0.0011 Å
• b: 8.2572 ± 0.0008 Å
• c: 18.859 ± 0.002 Å
• α: 90°
• β: 90.851 ± 0.004°
• γ: 90°
• Cell volume: 1552.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes