Information card for entry 4326294

Structure parameters

• Formula: C25 H57 Cu N9 O10
• Calculated formula: C25 H57 Cu N9 O10
• SMILES: CC12C[NH2+]CC(C[NH]3CC4(C[NH]5CC(C[NH](C1)[Cu]135[NH](C2)CC(C[NH]1C4)(C)C)(C)C)C)(C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=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: 18.9958 ± 0.0012 Å
• b: 10.735 ± 0.0006 Å
• c: 19.2966 ± 0.0013 Å
• α: 90°
• β: 119.174 ± 0.009°
• γ: 90°
• Cell volume: 3435.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No