Information card for entry 7020455

Structure parameters

• Formula: C60 H106 N6 O6
• Calculated formula: C60 H106 N6 O6
• SMILES: c1(c2cc(cc1C(=O)NCCNC(=O)c1c(c(cc(c1)C(C)(C)C)C(=O)NCCNC2=O)[O-])C(C)(C)C)[O-].[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: A novel di-compartmental bis-(2-hydroxyisophtalamide) macrocyclic ligand and its mononuclear Cu(II) and Ni(II) complexes.
• Authors of publication: Eckshtain-Levi, Meital; Lavi, Ronit; Yufit, Dmitry; Orio, Maylis; Wanke, Riccardo; Benisvy, Laurent
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 40
• Pages of publication: 12457 - 12467
• a: 10.1559 ± 0.0003 Å
• b: 17.4972 ± 0.0006 Å
• c: 16.9057 ± 0.0005 Å
• α: 90°
• β: 100.921 ± 0.01°
• γ: 90°
• Cell volume: 2949.73 ± 0.19 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.1308
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No