Information card for entry 7012497

Structure parameters

• Formula: C40 H58 Cu N6 O9
• Calculated formula: C40 H58 Cu N6 O9
• SMILES: C1CC[N]2(CC[N]3([Cu]42([N]1(Cc1ccccc1)CC[N]4(CCC3)Cc1ccccc1)[OH2])Cc1ccccc1)Cc1ccccc1.N(=O)(=O)[O-].OC.N(=O)(=O)[O-].OC
• 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: 24.2 ± 0.012 Å
• b: 9.471 ± 0.005 Å
• c: 18.229 ± 0.009 Å
• α: 90°
• β: 100.129 ± 0.009°
• γ: 90°
• Cell volume: 4113 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No