Information card for entry 7032055

Structure parameters

• Formula: C28 H23 Cl Cu N6 O4 S
• Calculated formula: C28 H23 Cl Cu N6 O4 S
• SMILES: C12(n3ccc(c4ccccc4)[n]3[Cu]([n]3c(ccn13)c1ccccc1)(OS2(=O)=O)([OH2])Cl)n1ccc(c2ccccc2)n1
• Title of publication: Ni(II), Cu(II) and Zn(II) complexes with a sterically hindered scorpionate ligand (Tpms(Ph)) and catalytic application in the diasteroselective nitroaldol (Henry) reaction.
• Authors of publication: Rocha, Bruno G. M.; Mac Leod, Tatiana C. O.; Guedes da Silva, M Fátima C; Luzyanin, Konstantin V.; Martins, Luísa M D R S; Pombeiro, Armando J. L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 40
• Pages of publication: 15192 - 15200
• a: 16.8172 ± 0.0011 Å
• b: 10.6453 ± 0.0006 Å
• c: 22.5966 ± 0.0014 Å
• α: 90°
• β: 119.202 ± 0.003°
• γ: 90°
• Cell volume: 3531.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No