Information card for entry 2012206

Structure parameters

• Chemical name: tetra(2-Amino-5-methyl-1,3,4-thiadiazole-N)chlorocopper(II) chloride hydrate
• Formula: C12 H22 Cl2 Cu N12 O S4
• Calculated formula: C12 H22 Cl2 Cu N12 O S4
• SMILES: [Cu](Cl)([n]1c(sc(n1)C)N)([n]1c(sc(n1)C)N)([n]1c(sc(n1)C)N)[n]1c(sc(n1)C)N.[Cl-].O
• 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: 12.7183 ± 0.0002 Å
• b: 15.3106 ± 0.0003 Å
• c: 12.8865 ± 0.0002 Å
• α: 90°
• β: 90.482 ± 0.0009°
• γ: 90°
• Cell volume: 2509.23 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0558
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes