Information card for entry 2102186

Structure parameters

• Chemical name: hexa(thiourea)dicopper(I) sulphate monohydrate
• Formula: C12 H52 Cu4 N24 O10 S14
• Calculated formula: C12 H52 Cu4 N24 O10 S14
• SMILES: S(=O)(=O)([O-])[O-].C(N)(=[S]1[Cu]([S]=C(N)N)([S]=C(N)N)[S](=C(N)N)[Cu]([S](=C(N)N)[Cu]([S]([Cu]1([S]=C(N)N)[S]=C(N)N)=C(N)N)([S]=C(N)N)[S]=C(N)N)([S]=C(N)N)[S]=C(N)N)N.O.S(=O)(=O)([O-])[O-].O
• Title of publication: X-ray diffraction study of copper(I) thiourea complexes formed in sulfate-containing acid solutions
• Authors of publication: Piro, O. E.; Piatti, R. C. V.; Bolzán, A. E.; Salvarezza, R. C.; Arvia, A. J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 993 - 997
• a: 11.079 ± 0.002 Å
• b: 11.262 ± 0.001 Å
• c: 12.195 ± 0.002 Å
• α: 64.843 ± 0.01°
• β: 76.119 ± 0.01°
• γ: 66.059 ± 0.01°
• Cell volume: 1254.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for all reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.0646
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No