Information card for entry 4320921

Structure parameters

• Formula: C16 H32 Cu N7 Na O9
• Calculated formula: C16 H32 Cu N7 Na O9
• SMILES: [C@@H]1(C(=O)O2)[N]34[Cu]5672[N]2(CC[NH]5C[C@](C3)(C)N1)C[C@](C[NH]6CC4)(C)N[C@H]2C(=O)O7.[Na+].N(=O)(=O)[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: 10.649 ± 0.008 Å
• b: 7.261 ± 0.002 Å
• c: 15.25 ± 0.01 Å
• α: 90°
• β: 94.77 ± 0.04°
• γ: 90°
• Cell volume: 1175.1 ± 1.2 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: 0.0833
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No