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Information card for entry 4326293
Preview
Coordinates | 4326293.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H54 Cu N6 O6 S2 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/4326293.html
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Users of the data should acknowledge the original authors of the
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