Information card for entry 7008145

Structure parameters

• Common name: Copper(ii)-1-benzyl-4-acetato-1,4,7-triazacyclononane chloride
• Chemical name: Copper(II)-1-benzyl-4-acetato-1,4,7-triazacyclononane chloride
• Formula: C15 H22 Cl Cu N3 O2
• Calculated formula: C15 H22 Cl Cu N3 O2
• SMILES: [Cu]123([N]4(CC[NH]1CC[N]2(CC4)Cc1ccccc1)CC(=O)O3)Cl
• Title of publication: The synthesis, structure and properties of copper(II) complexes of asymmetrically functionalized derivatives of 1,4,7-triazacyclononane.
• Authors of publication: Warden, Andrew C.; Spiccia, Leone; Hearn, Milton T. W.; Boas, John F.; Pilbrow, John R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 10
• Pages of publication: 1804 - 1813
• a: 10.2604 ± 0.0002 Å
• b: 11.4625 ± 0.0002 Å
• c: 13.3845 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1574.15 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No