Information card for entry 7011066

Structure parameters

• Formula: C36 H37 N5 Ni O4 S2
• Calculated formula: C36 H37 N5 Ni O4 S2
• SMILES: [Ni]123N(S(=O)(=O)c4ccc(C)cc4)c4ccccc4C=[N]1[C@@H]1CCCC[C@H]1[N]2=Cc1ccccc1N3S(=O)(=O)c1ccc(cc1)C.N#CC.[Ni]123N(S(=O)(=O)c4ccc(C)cc4)c4ccccc4C=[N]1[C@H]1CCCC[C@@H]1[N]2=Cc1ccccc1N3S(=O)(=O)c1ccc(cc1)C.N#CC
• Title of publication: Metal complexes with a chiral N4 symmetrical Schiff base. Crystal structures of the ligand and its Cu(II) and Ni(II) “mono-helicates”
• Authors of publication: Miguel Vázquez; Manuel R. Bermejo; Jesús Sanmartín; Ana M. García-Deibe; Carlos Lodeiro; José Mahía
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 870 - 877
• a: 12.673 ± 0.003 Å
• b: 28.74 ± 0.007 Å
• c: 10.0593 ± 0.0016 Å
• α: 90°
• β: 104.726 ± 0.016°
• γ: 90°
• Cell volume: 3543.5 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1057
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No