Information card for entry 7131896

Structure parameters

• Chemical name: bis(μ-thiourea)-tetrakis(thiourea)-di-copper-(Cu-Cu) sulfate hydrate
• Formula: C6 H26 Cu2 N12 O5 S7
• Calculated formula: C6 H26 Cu2 N12 O5 S7
• SMILES: [Cu]12([S]([Cu]1([S]2=C(N)N)([S]=C(N)N)[S]=C(N)N)=C(N)N)([S]=C(N)N)[S]=C(N)N.O=S(=O)([O-])[O-].O
• Title of publication: A facial synthesis of a copper (I) thiourea sulphate complex and its application for highly efficient chalcopyrite solar cells
• Authors of publication: Wei, Shuxia; Ma, Chengfeng; Liu, Xinge; Liu, Naiyun; Yuan, MingJun; Xiao, Kang; Yan, Weibo; Xin, Hao
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 19.2009 ± 0.0011 Å
• b: 12.3001 ± 0.0007 Å
• c: 21.4316 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5061.6 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No