Information card for entry 4306445

Structure parameters

• Formula: C30 H24 Cu N7 O3 S
• Calculated formula: C30 H24 Cu N7 O3 S
• SMILES: C12(n3ccc(c4ccccc4)[n]3[Cu]([n]3c(ccn13)c1ccccc1)([N]#CC)OS2(=O)=O)n1ccc(c2ccccc2)n1
• Title of publication: Cu(I) Complexes Bearing the New Sterically Demanding and Coordination Flexible Tris(3-phenyl-1-pyrazolyl)methanesulfonate Ligand and the Water-Soluble Phosphine 1,3,5-Triaza-7-phosphaadamantane or Related Ligands
• Authors of publication: Riccardo Wanke; Piotr Smoleński; M. Fátima C. Guedes da Silva; Luísa M. D. R. S. Martins; Armando J. L. Pombeiro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10158 - 10168
• a: 15.0997 ± 0.0015 Å
• b: 13.9691 ± 0.0014 Å
• c: 28.789 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6072.4 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No