Information card for entry 4320919

Structure parameters

• Formula: C19 H36 Cl Cu N5 O5
• Calculated formula: C19 H34 Cl Cu N5 O5
• SMILES: [Cu]123(Cl)[NH]4CC[NH]1CCC[NH]2CC[N]13C[C@](N[C@H]1c1ccc(cc1)C(=O)[O-])(C4)C.O.O.O.[Cu]123(Cl)[NH]4CC[NH]1CCC[NH]2CC[N]13C[C@@](N[C@@H]1c1ccc(cc1)C(=O)[O-])(C4)C.O.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: 10.041 ± 0.002 Å
• b: 10.172 ± 0.001 Å
• c: 11.202 ± 0.001 Å
• α: 92.07 ± 0.01°
• β: 96.76 ± 0.02°
• γ: 92.99 ± 0.01°
• Cell volume: 1133.6 ± 0.3 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: 0.0927
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1956
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No