Information card for entry 7012496

Structure parameters

• Formula: C24 H36 Cu N6 O6
• Calculated formula: C24 H36 Cu N6 O6
• SMILES: C1C[NH]2[Cu]34[N](Cc5ccccc5)(C1)CC[NH]4CCC[N]3(CC2)Cc1ccccc1.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Macrocyclic ligand design. Interaction of a series of successively N-benzylated derivatives of 1,4,8,11-tetraazacyclotetradecane (cyclam) with copper(ii) and nickel(ii)
• Authors of publication: Dong, Ying; Lawrance, Geoffrey A.; Lindoy, Leonard F.; Turner, Peter
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 8
• Pages of publication: 1567
• a: 9.9521 ± 0.0019 Å
• b: 11.851 ± 0.002 Å
• c: 10.868 ± 0.002 Å
• α: 90°
• β: 97.436 ± 0.003°
• γ: 90°
• Cell volume: 1271 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0376
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No