Information card for entry 7050066

Structure parameters

• Chemical name: 3,5-dimethyl-1-thiocarboxamide pyrazole
• Formula: C6 H9 N3 S
• Calculated formula: C6 H9 N3 S
• SMILES: S=C(n1nc(cc1C)C)N
• Title of publication: Structural, spectroscopic and computational studies of the HgL2Cl2 complex (L = 3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L
• Authors of publication: Kovács, Attila; Nemcsok, Dénes; Pokol, György; Mészáros Szécsényi, Katalin; Leovac, Vukadin M.; Jaćimović, Željko K.; Radosavljević Evans, Ivana; Howard, Judith A. K.; Tomić, Zoran D.; Giester, Gerald
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 6
• Pages of publication: 833
• a: 8.413 ± 0.002 Å
• b: 9.333 ± 0.002 Å
• c: 10.846 ± 0.002 Å
• α: 68.71 ± 0.003°
• β: 73.31 ± 0.003°
• γ: 76.7 ± 0.003°
• Cell volume: 752.5 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No