Information card for entry 7113375

Structure parameters

• Formula: C18 H34 Cl2 Cu N4
• Calculated formula: C18 H34 Cl2 Cu N4
• SMILES: Cl[Cu]123(Cl)[N]45[C@@H]63[N]2(CCN2[C@@H]6[N]1(CC4)[C@@H](CC2(C)C)C)[C@H](CC5(C)C)C
• Title of publication: Rigidity extremes in coordination chemistry: a fine energetic balance in the isolation of a trapped ligand inversion intermediate.
• Authors of publication: May, Caleb M.; Archibald, Stephen J.; Bridgeman, Adam J.; Empson, Christopher J.; Hubin, Timothy J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 16
• Pages of publication: 1880 - 1881
• a: 8.525 ± 0.0008 Å
• b: 18.9082 ± 0.0017 Å
• c: 12.7881 ± 0.0013 Å
• α: 90°
• β: 97.997 ± 0.008°
• γ: 90°
• Cell volume: 2041.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No