Information card for entry 7001745

Structure parameters

• Formula: C44 H60 F12 N8 O12 S4
• Calculated formula: C44 H60 F12 N8 O12 S4
• SMILES: C1[NH2+]CCCN(Cc2ncccc2)CCC[NH2+]Cc2ccc(C[NH2+]CCCN(Cc3ncccc3)CCC[NH2+]Cc3ccc1cc3)cc2.C(F)(S(=O)(=O)[O-])(F)F.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Oxidative dehydrogenation of an amine group of a macrocyclic ligand in the coordination sphere of a CuII complex
• Authors of publication: Christian, Gemma J.; Arbuse, Arnau; Fontrodona, Xavier; Martinez, Ma Angeles; Llobet, Antoni; Maseras, Feliu
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 30
• Pages of publication: 6013 - 6020
• a: 8.943 ± 0.006 Å
• b: 11.522 ± 0.007 Å
• c: 15.737 ± 0.01 Å
• α: 86.055 ± 0.011°
• β: 86.66 ± 0.011°
• γ: 73.59 ± 0.011°
• Cell volume: 1550.5 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No