Information card for entry 7032054

Structure parameters

• Formula: C44 H57 N7 O3 S
• Calculated formula: C44 H57 N7 O3 S
• SMILES: C(n1ccc(c2ccccc2)n1)(n1ccc(c2ccccc2)n1)(n1ccc(c2ccccc2)n1)S(=O)(=O)[O-].C(CCC)[N+](CCCC)(CCCC)CCCC
• 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: 12.1291 ± 0.0003 Å
• b: 12.872 ± 0.0003 Å
• c: 14.2573 ± 0.0004 Å
• α: 88.228 ± 0.001°
• β: 85.036 ± 0.002°
• γ: 70.42 ± 0.001°
• Cell volume: 2089.35 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No