Information card for entry 4322719

Structure parameters

• Formula: C14 H44 Cl2 Cu N6 O9
• Calculated formula: C14 H44 Cl2 Cu N6 O9
• SMILES: [Cu]123([NH]4[C@H](/C(=N/O)[C@@H]([NH]1CC[NH]2[C@@H](C(=N\O)\[C@H]([NH]3CC4)C)C)C)C)Cl.O.O.O.O.O.O.O.[Cl-]
• Title of publication: New Stereoselective Routes to Macrocyclic Ligands
• Authors of publication: Paul V. Bernhardt; Philip C. Sharpe
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 1629 - 1636
• a: 10.8441 ± 0.0005 Å
• b: 11.6632 ± 0.0009 Å
• c: 11.8723 ± 0.0009 Å
• α: 113.634 ± 0.007°
• β: 95.744 ± 0.005°
• γ: 94.851 ± 0.005°
• Cell volume: 1355.85 ± 0.18 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: 0.0492
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No