Information card for entry 7012503

Structure parameters

• Formula: C20 H36 Cl2 Cu N6 O8
• Calculated formula: C20 H36 Cl2 Cu N6 O8
• SMILES: [Cu]1234[n]5c6[C@H]([NH]1CCC[N]2(CCC[NH]3[C@H](c5ccc6)C)CCC[NH2]4)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CC#N.[Cu]1234[n]5c6[C@@H]([NH]1CCC[N]2(CCC[NH]3[C@@H](c5ccc6)C)CCC[NH2]4)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CC#N
• Title of publication: Nickel(ii) and copper(ii) complexes with pyridine-containing macrocycles bearing an aminopropyl pendant arm: synthesis, characterization, and modifications of the pendant amino groupElectronic supplementary information (ESI) available: colour versions of Figs. 4, 5 and 7. See http://www.rsc.org/suppdata/dt/b2/b211489e/
• Authors of publication: Herrera, Aida M.; Staples, Richard J.; Kryatov, Sergey V.; Nazarenko, Alexander Y.; Rybak-Akimova, Elena V.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 5
• Pages of publication: 846
• a: 11.431 ± 0.007 Å
• b: 8.861 ± 0.005 Å
• c: 28.031 ± 0.016 Å
• α: 90°
• β: 101.766 ± 0.007°
• γ: 90°
• Cell volume: 2780 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No