Information card for entry 2311435

Structure parameters

• Chemical name: Aqua[aqua/chlorido(0.49/0.51)](2-{[6-(dimethylamino)pyrimidin-4-yl]sulfanyl}pyrimidine-4,6-diamine)copper(II) 0.49-chloride 1.51-hydrate
• Formula: C10 H19 Cl2 Cu N7 O3 S
• Calculated formula: C10 H19 Cl2 Cu N7 O3 S
• Title of publication: Aqua-chlorido-(2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine)-copper(II) chloride hydrate.
• Authors of publication: Moyaert, Tristen E.; Paul, Christina; Chen, Weibin; Sarjeant, Amy A.; Dawe, Louise N.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1534 - 1538
• a: 11.42069 ± 0.00019 Å
• b: 7.23911 ± 0.00012 Å
• c: 21.699 ± 0.0003 Å
• α: 90°
• β: 103.154 ± 0.0016°
• γ: 90°
• Cell volume: 1746.91 ± 0.05 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No