Information card for entry 2206969

Structure parameters

• Chemical name: Tetrakis(μ~3~-thiourea)bis(μ~2~-thiourea)octakis(thiourea)hexacopper(I) hexaperchlorate
• Formula: C14 H56 Cl6 Cu6 N28 O24 S14
• Calculated formula: C14 H56 Cl6 Cu6 N28 O24 S14
• SMILES: [Cu]123([Cu]45([S]=C(N)N)[S]1([Cu]([S]=C(N)N)([S]=C(N)N)[S]1([Cu]6([Cu]1([S]=C(N)N)([S]6([Cu]([S]=C(N)N)([S]=C(N)N)[S]24=C(N)N)=C(N)N)[S]3=C(N)N)([S]=C(N)N)[S]5=C(N)N)=C(N)N)=C(N)N)[S]=C(N)N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Tetrakis(μ~3~-thiourea)bis(μ~2~-thiourea)octakis(thiourea)hexacopper(I) hexakis(perchlorate)
• Authors of publication: S. Athimoolam; J. Kumar; V. Ramakrishnan; R. K. Rajaram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m2014 - m2017
• a: 17.229 ± 0.002 Å
• b: 15.363 ± 0.003 Å
• c: 27.639 ± 0.005 Å
• α: 90°
• β: 93.3 ± 0.15°
• γ: 90°
• Cell volume: 7304 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes