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Information card for entry 4313172
Preview
Coordinates | 4313172.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H44 Cu N12 O13 |
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Calculated formula | C17 H44 Cu N12 O13 |
SMILES | [Cu]123([NH]4CCC[NH]1CC[NH]2CN(C[NH]3CC4)c1nc(nc(n1)N)N)([OH2])[OH2].O.O.O.O.O.C1([O-])=CC(=O)NC(=O)N1.C(=O)(O)[O-] |
Title of publication | Redox Active Macrocyclic Receptors for Neutral Guests |
Authors of publication | Paul V. Bernhardt; Elizabeth J. Hayes |
Journal of publication | Inorganic Chemistry |
Year of publication | 2003 |
Journal volume | 42 |
Pages of publication | 1371 - 1377 |
a | 8.6441 ± 0.0007 Å |
b | 9.097 ± 0.001 Å |
c | 20.291 ± 0.002 Å |
α | 79.122 ± 0.008° |
β | 79.505 ± 0.007° |
γ | 71.063 ± 0.008° |
Cell volume | 1469.5 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1898 |
Residual factor for significantly intense reflections | 0.0514 |
Weighted residual factors for significantly intense reflections | 0.1041 |
Weighted residual factors for all reflections included in the refinement | 0.1412 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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