Information card for entry 7050067

Structure parameters

• Formula: C12 H18 Cl2 Hg N6 S2
• Calculated formula: C12 H18 Cl2 Hg N6 S2
• SMILES: [Hg](Cl)([S]=C(n1c(cc(C)n1)C)N)([S]=C(n1c(cc(C)n1)C)N)Cl
• 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: 8.8204 ± 0.0015 Å
• b: 9.9196 ± 0.0016 Å
• c: 11.1329 ± 0.0018 Å
• α: 82.063 ± 0.003°
• β: 80.698 ± 0.003°
• γ: 83.015 ± 0.003°
• Cell volume: 947.1 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for all reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No