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Information card for entry 2236873
Preview
Coordinates | 2236873.cif |
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Structure factors | 2236873.hkl |
Original IUCr paper | HTML |
Chemical name | Bis{(<i>E</i>)-3-[2-(hydroxyimino)propanamido]-2,2-dimethylpropan-1-aminium} bis[μ-(<i>E</i>)-<i>N</i>-(3-amino-2,2-dimethylpropyl)-2- (hydroxyimino)propanamido(2-)]bis{[(<i>E</i>)-<i>N</i>-(3-amino- 2,2-dimethylpropyl)-2-(hydroxyimino)propanamide]copper(II)} bis((<i>E</i>)-{3-[2-(hydroxyimino)propanamido]-2,2-dimethylpropyl}carbamate) acetonitrile disolvate |
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Formula | C70 H138 Cu2 N26 O20 |
Calculated formula | C70 H138 Cu2 N26 O20 |
SMILES | C1[NH2][Cu]23([NH2]CC(C)(CNC(=O)C(=N\O)\C)C)[N](O[Cu]45([N](=C(C)C(=O)N4CC(C)(C)C[NH2]5)O3)[NH2]CC(C)(C)CNC(=O)/C(=N/O)C)=C(C)C(=O)N2CC1(C)C.N(=C(\C(=O)NCC(C[NH3+])(C)C)C)/O.[O-]C(=O)NCC(C)(C)CNC(=O)/C(=N/O)C.CC#N.[NH3+]CC(C)(C)CNC(=O)C(=N\O)\C.O=C([O-])NCC(C)(C)CNC(=O)C(=N\O)\C.CC#N |
Title of publication | Bis{(<i>E</i>)-3-[2-(hydroxyimino)propanamido]-2,2-dimethylpropan-1-aminium} bis[μ-(<i>E</i>)-<i>N</i>-(3-amino-2,2-dimethylpropyl)-2-(hydroxyimino)propanamido(2{-})]bis{[(<i>E</i>)-<i>N</i>-(3-amino-2,2-dimethylpropyl)-2-(hydroxyimino)propanamide]copper(II)} bis((<i>E</i>)-{3-[2-(hydroxyimino)propanamido]-2,2-dimethylpropyl}carbamate) acetonitrile disolvate |
Authors of publication | Buvailo, Andrii I.; Pavlishchuk, Anna V.; Penkova, Larysa V.; Kotova, Natalia V.; Haukka, Matti |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 12 |
Pages of publication | m1480 - m1481 |
a | 9.3077 ± 0.0003 Å |
b | 12.9458 ± 0.0006 Å |
c | 19.8381 ± 0.0006 Å |
α | 107.875 ± 0.001° |
β | 98.461 ± 0.002° |
γ | 92.718 ± 0.002° |
Cell volume | 2239.35 ± 0.14 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.0832 |
Residual factor for significantly intense reflections | 0.0533 |
Weighted residual factors for significantly intense reflections | 0.1304 |
Weighted residual factors for all reflections included in the refinement | 0.1469 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2236873.html
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