Information card for entry 7012225

Structure parameters

• Formula: C17 H32 Cl2 Cu N6 O8
• Calculated formula: C17 H31 Cl2 Cu N6 O8
• SMILES: [Cu]1234[NH]5Cc6[n]4c(ccc6)CNCCC[NH]3CC[NH]2CC[NH]1CCC5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Thermodynamic and kinetic studies on the Cu2+ coordination chemistry of a novel binucleating pyridinophane ligandElectronic supplementary information (ESI) available: Table S1: observed rate constants for the acid-promoted decomposition of Cu2+ complexes with ligand L. Table S2: observed rate constants for the acid-promoted decomposition of Cu2+ complexes with macrocycle L1. Fig. S1: Variation of some selected 13C chemical shifts as a function of pH. See http://www.rsc.org/suppdata/dt/b2/b209013a/
• Authors of publication: Díaz, Pilar; Basallote, Manuel García; Máñez, Ma Angeles; García-España, Enrique; Gil, Laura; Latorre, Julio; Soriano, Conxa; Verdejo, Begoña; Luis, Santiago V.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 6
• Pages of publication: 1186
• a: 12.427 ± 0.005 Å
• b: 13.143 ± 0.005 Å
• c: 16.662 ± 0.005 Å
• α: 90°
• β: 110 ± 0.005°
• γ: 90°
• Cell volume: 2557.3 ± 1.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2259
• Weighted residual factors for all reflections included in the refinement: 0.2715
• Goodness-of-fit parameter for all reflections included in the refinement: 0.749
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No