Information card for entry 4326293

Structure parameters

• Formula: C25 H54 Cu N6 O6 S2
• Calculated formula: C25 H54 Cu N6 O6 S2
• SMILES: [Cu]1234[NH]5CC6(C)C[NH]2CC(C[NH]3CC(C)(C[NH]1CC(C5)(C)C)CNCC(C[NH]4C6)(C)C)(C)C.S(=O)(=O)(S(=O)(=O)[O-])[O-]
• Title of publication: An Unusually Flexible Expanded Hexaamine Cage and Its CuII Complexes: Variable Coordination Modes and Incomplete Encapsulation
• Authors of publication: Chang-Jin Qin; Lloyd James; Jy D. Chartres; Leighton J. Alcock; Kimberley J. Davis; Anthony C. Willis; Alan M. Sargeson; Paul V. Bernhardt; Stephen F. Ralph
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9131 - 9140
• a: 10.527 ± 0.001 Å
• b: 15.585 ± 0.002 Å
• c: 19.257 ± 0.003 Å
• α: 90°
• β: 90.68 ± 0.01°
• γ: 90°
• Cell volume: 3159.1 ± 0.7 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections included in the refinement: 0.0347
• Goodness-of-fit parameter for all reflections: 1.472
• Goodness-of-fit parameter for significantly intense reflections: 1.647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.647
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No