Information card for entry 2020902

Structure parameters

• Chemical name: Bis{2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]pyridin-1-ium} dichloridogold(I) chloride monohydrate
• Formula: C26 H26 Au Cl3 N6 O3 S2
• Calculated formula: C26 H26 Au Cl3 N6 O3 S2
• SMILES: s1c(Nc2[nH+]cccc2)nc2cc(OC)ccc12.s1c(Nc2[nH+]cccc2)nc2cc(OC)ccc12.[Au](Cl)[Cl-].O.[Cl-]
• Title of publication: Copper(II)- and gold(III)-mediated cyclization of a thiourea to a substituted 2-aminobenzothiazole
• Authors of publication: Schroeder, Zachary W.; Hiscock, L. K.; Dawe, Louise Nicole
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 11
• Pages of publication: 905 - 910
• a: 10.0052 ± 0.0001 Å
• b: 12.594 ± 0.0002 Å
• c: 12.9412 ± 0.0001 Å
• α: 111.867 ± 0.001°
• β: 97.271 ± 0.001°
• γ: 99.755 ± 0.001°
• Cell volume: 1459.04 ± 0.03 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0185
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes