Information card for entry 7012495

Structure parameters

• Formula: C24 H36 Cl2 N4 Ni O8
• Calculated formula: C24 H36 Cl2 N4 Ni O8
• SMILES: C1C[NH]2[Ni]34[N](CCC2)(CC[NH]4CCC[N]13Cc1ccccc1)Cc1ccccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=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: 9.0053 ± 0.001 Å
• b: 17.8845 ± 0.0019 Å
• c: 8.6964 ± 0.0009 Å
• α: 90°
• β: 104.909 ± 0.002°
• γ: 90°
• Cell volume: 1353.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0389
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No