Information card for entry 2012810

Structure parameters

• Chemical name: 4,5-Dihydro-3-methyl-5-(4-methylphenyl)-1H-pyrazole-1-carboxamidinium acetate acetone hemisolvate
• Formula: C15.5 H23 N4 O2.5
• Calculated formula: C15.5 H23 N4 O2.5
• SMILES: O=C(C)C.C1(CC(c2ccc(cc2)C)N(N=1)C(=[NH2+])N)C.[O-]C(=O)C
• Title of publication: 4,5-Dihydro-3-methyl-5-(4-methylphenyl)-1<i>H</i>-pyrazole-1-carboxamidinium acetate acetone hemisolvate
• Authors of publication: Kettmann, Viktor; Světlík, Jan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o423 - o424
• a: 27.679 ± 0.011 Å
• b: 8.126 ± 0.004 Å
• c: 18.776 ± 0.009 Å
• α: 90°
• β: 129.15 ± 0.06°
• γ: 90°
• Cell volume: 3275 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1933
• Weighted residual factors for all reflections included in the refinement: 0.2291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes