Information card for entry 2012207

Structure parameters

• Chemical name: tetra(2-amino-5-ethyl-1,3,4-thiadiazole-N)chlorocopper(II) chloride
• Formula: C16 H28 Cl2 Cu N12 S4
• Calculated formula: C16 H28 Cl2 Cu N12 S4
• SMILES: c1([n](nc(s1)CC)[Cu](Cl)([n]1c(sc(n1)CC)N)([n]1c(sc(n1)CC)N)[n]1c(sc(n1)CC)N)N.[Cl-]
• Title of publication: Tetrakis(2-amino-5-methyl-1,3,4-thiadiazole-<i>N</i>^3^)chlorocopper(II) chloride monohydrate and tetrakis(2-amino-5-ethyl-1,3,4-thiadiazole-<i>N</i>^3^)chlorocopper(II) chloride
• Authors of publication: Lynch, Daniel E.; Ewington, Jonathan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1032 - 1035
• a: 12.3273 ± 0.0017 Å
• b: 12.3273 ± 0.0017 Å
• c: 17.705 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2690.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes