Information card for entry 7055446

Structure parameters

• Formula: C15 H31 Cu N7 O8
• Calculated formula: C15 H31 Cu N7 O8
• SMILES: [Cu]123([OH2])([OH2])[N]45C(=C[N]1(CC[N]2(C)CCC5)CCC[N]3(C)CC4)C#N.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Reinforced cyclam derivatives functionalized on the bridging unit
• Authors of publication: Sok, Nicolas; Baglin, Isabelle; Rousselin, Yoann; Boschetti, Frederic; Bernhard, Claire; Goze, Christine; Denat, Franck
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5829
• a: 16.103 ± 0.005 Å
• b: 14.421 ± 0.005 Å
• c: 18.511 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4299 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1309
• Residual factor for significantly intense reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.2621
• Weighted residual factors for all reflections included in the refinement: 0.2768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No