Information card for entry 7018985

Structure parameters

• Common name: [Cu(pytren-2Q)]Â.2CLO4Â.H2O
• Formula: C23 H32 Cl2 Cu N6 O9
• Calculated formula: C23 H32 Cl2 Cu N6 O9
• SMILES: [Cu]12345[n]6c7C[NH]3CC[N]2(CC[NH]1Cc6ccc7)CC[NH]4Cc1[n]5c2c(cc1)cccc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Copper(ii) complexes of quinoline polyazamacrocyclic scorpiand-type ligands: X-ray, equilibrium and kinetic studies.
• Authors of publication: Castillo, Carmen E.; Máñez, M Angeles; Basallote, Manuel G.; Clares, M. Paz; Blasco, Salvador; García-España, Enrique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 5617 - 5624
• a: 17.222 ± 0.001 Å
• b: 10.477 ± 0.0004 Å
• c: 16.006 ± 0.001 Å
• α: 90°
• β: 103.11 ± 0.003°
• γ: 90°
• Cell volume: 2812.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1899
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.2687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No