Information card for entry 7012494

Structure parameters

• Formula: C25 H40 Cu N6 O7
• Calculated formula: C25 H40 Cu N6 O7
• SMILES: [Cu]123(ON(=O)=O)(ON(=O)=O)[N]4(CCC[N]1(CC[NH]2CCC[NH]3CC4)Cc1ccccc1)Cc1ccccc1.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: 13.316 ± 0.003 Å
• b: 18.311 ± 0.004 Å
• c: 12.303 ± 0.003 Å
• α: 90°
• β: 113.132 ± 0.004°
• γ: 90°
• Cell volume: 2758.7 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No