Information card for entry 7010050

Structure parameters

• Formula: C26 H36 Cl2 Cu N6 O9
• Calculated formula: C26 H36 Cl2 Cu N6 O9
• SMILES: [Cu]12345[N]6(CC[N]1(CC[N]2(CC6)c1ccccc1[NH2]5)c1ccccc1[NH2]4)c1ccccc1[NH2]3.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OCC
• Title of publication: Divalent first-row transition metal complexes of the rigid pendant-arm ligand 1,4,7-tris(2-aminophenyl)-1,4,7-triazacyclononane †
• Authors of publication: Fallis, Ian A.; Farley, Richard D.; Malik, K. M. Abdul; Murphy, Damien M.; Smith, Hayley J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 20
• Pages of publication: 3632
• a: 11.064 ± 0.006 Å
• b: 11.197 ± 0.004 Å
• c: 13.814 ± 0.007 Å
• α: 75.13 ± 0.03°
• β: 74.41 ± 0.04°
• γ: 67.95 ± 0.03°
• Cell volume: 1504.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2316
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections: 0.2153
• Weighted residual factors for significantly intense reflections: 0.1688
• Goodness-of-fit parameter for all reflections: 0.875
• Goodness-of-fit parameter for significantly intense reflections: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No