Information card for entry 7055187

Structure parameters

• Common name: [Cu(anti-23)]
• Formula: C23 H30 Cu N10 O2
• Calculated formula: C23 H30 Cu N10 O2
• SMILES: [Cu]123N4[C@@H](C[NH]1CCC(=O)N2[C@H](C[NH]3CCC4=O)Cn1nnc(c1)Cc1ccccc1)Cn1nncc1
• Title of publication: C-Functionalized chiral dioxocyclam and cyclam derivatives with 1,2,3-triazole units: synthesis, complexation properties and crystal structures of copper(ii) complexes
• Authors of publication: Felten, A.-S.; Petry, N.; Henry, B.; Pellegrini-Moïse, N.; Selmeczi, K.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 2
• Pages of publication: 1507
• a: 24.1919 ± 0.0006 Å
• b: 24.1919 ± 0.0006 Å
• c: 12.7495 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6462 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No