Information card for entry 7010549

Structure parameters

• Formula: C6 H17 Cl2 Cu N3 O5
• Calculated formula: C6 H17 Cl2 Cu N3 O5
• SMILES: C1C[OH][Cu]23([N]1(CC[NH2]2)CC[NH2]3)Cl.[O-]Cl(=O)(=O)=O
• Title of publication: Elucidation of the mechanism of carboxy ester cleavage promoted by a Cu(ii) alkoxide complex of a tripodal ligand (N3OX)
• Authors of publication: Xia, Jiang; Li, Shu-an; Shi, Yan-bo; Yu, Kai-bei; Tang, Wen-xia
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 14
• Pages of publication: 2109
• a: 10.33 ± 0.002 Å
• b: 11.609 ± 0.001 Å
• c: 11.31 ± 0.002 Å
• α: 90°
• β: 107.54 ± 0.01°
• γ: 90°
• Cell volume: 1293.2 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No