Information card for entry 7035504

Structure parameters

• Formula: C6 H7 N O2 S2
• Calculated formula: C6 H7 N O2 S2
• SMILES: S1C(=C(NC1=S)C)CC(=O)O
• Title of publication: Noncovalent interactions determine the conformation of aurophilic complexes with 2-mercapto-4-methyl-5-thiazoleacetic acid ligands.
• Authors of publication: Hapka, Michał; Dranka, Maciej; Orłowska, Katarzyna; Chałasiński, Grzegorz; Szczęśniak, Małgorzata M; Zachara, Janusz
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 30
• Pages of publication: 13641 - 13650
• a: 7.3214 ± 0.0006 Å
• b: 14.182 ± 0.0013 Å
• c: 15.5197 ± 0.001 Å
• α: 90°
• β: 95.774 ± 0.007°
• γ: 90°
• Cell volume: 1603.3 ± 0.2 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No