Information card for entry 4322674

Structure parameters

• Common name: 96174
• Formula: C19 H40 Cl2 Cu N4 O5
• Calculated formula: C19 H40 Cl2 Cu N4 O5
• SMILES: [Cu]123(Cl)[O]=C(N(C)C(C)(C)C)C[N]41CC[N]2(CC[N]3(CC4)C(C)C)C(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis and Copper Coordination Chemistry of Hindered 1,4,7-Triazacyclononane Ligands with Amide Appendages
• Authors of publication: Lisa M. Berreau; Jason A. Halfen; Victor G. Young; William B. Tolman
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 1091 - 1098
• a: 8.003 ± 0.0001 Å
• b: 25.8547 ± 0.0003 Å
• c: 12.8547 ± 0.0002 Å
• α: 90°
• β: 106.834 ± 0.001°
• γ: 90°
• Cell volume: 2545.85 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections: 0.1201
• Weighted residual factors for significantly intense reflections: 0.1151
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No