Information card for entry 4320920

Structure parameters

• Formula: C27 H39 Cl2 Cu N5 O6
• Calculated formula: C27 H39 Cl2 Cu N5 O6
• SMILES: [Cu]123(Cl)[N]45CC6(N([C@@H]5c5ccc(cc5)C(=O)O)[C@H]([N]1(C6)CC[NH]2CCC[NH]3CC4)c1ccc(cc1)C(=O)O)C.[Cl-].O.O
• Title of publication: Structurally Reinforced Tetraazamacrocyclic Complexes
• Authors of publication: Paul V. Bernhardt; Philip C. Sharpe
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2020 - 2025
• a: 15.159 ± 0.005 Å
• b: 10.645 ± 0.001 Å
• c: 19.094 ± 0.006 Å
• α: 90°
• β: 93.78 ± 0.01°
• γ: 90°
• Cell volume: 3074.4 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0934
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No