Information card for entry 4500972

Structure parameters

• Formula: C34 H34 Cu3 N4 O10 S2
• Calculated formula: C34 H34 Cu3 N4 O10 S2
• SMILES: c12c(cccc1)C(=O)O[Cu]1([N]2=C2[N]([Cu]3(S2)[N]2C(=[N]4c5c(cccc5)C(=O)O[Cu]4(OC=2c2ccccc2)([OH]C)[OH]C)S3)=C(O1)c1ccccc1)([OH]C)[OH]C
• Title of publication: Ligand-Directed Assembly of a Series of Complexes Bearing Thiourea-Based Carboxylates
• Authors of publication: Lu, Huijie; Zhu, Yanyan; Chen, Nan; Gao, Yongchao; Guo, Xiaofang; Li, Gang; Tang, Mingsheng
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5241
• a: 11.199 ± 0.0007 Å
• b: 11.199 ± 0.0007 Å
• c: 26.231 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2849.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No