Information card for entry 4306447

Structure parameters

• Formula: C37 H39 Cu N10 O4 S
• Calculated formula: C37 H39 Cu N10 O4 S
• SMILES: C12(n3ccc(c4ccccc4)[n]3[Cu]([n]3c(ccn13)c1ccccc1)([N]13CN4CN(C3)CN(C1)C4)OS2(=O)=O)n1ccc(c2ccccc2)n1.CC(=O)C
• 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: 11.4692 ± 0.0007 Å
• b: 21.8702 ± 0.0014 Å
• c: 28.7465 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7210.6 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1315
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No