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Information card for entry 2221292
Preview
Coordinates | 2221292.cif |
---|---|
Structure factors | 2221292.hkl |
Original IUCr paper | HTML |
Chemical name | <i>trans</i>,<i>trans</i>,<i>trans</i>-Diaquabis(nicotinamide- κ<i>N</i>)bis(2-nitrobenzoato-κ<i>O</i>)copper(II) |
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Formula | C26 H24 Cu N6 O12 |
Calculated formula | C26 H24 Cu N6 O12 |
SMILES | c1(c(cccc1)N(=O)=O)C(=O)O[Cu]([n]1cc(ccc1)C(=O)N)([OH2])([n]1cc(ccc1)C(=O)N)(OC(=O)c1c(cccc1)N(=O)=O)[OH2] |
Title of publication | <i>trans</i>,<i>trans</i>,<i>trans</i>-Diaquabis(nicotinamide-κ<i>N</i>)bis(2-nitrobenzoato-κ<i>O</i>)copper(II) |
Authors of publication | Zhang, Kou-Lin; Xie, Qiu-Lan; Ng, Seik Weng |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 4 |
Pages of publication | m427 - m428 |
a | 7.9582 ± 0.0003 Å |
b | 18.7044 ± 0.0006 Å |
c | 9.8573 ± 0.0002 Å |
α | 90° |
β | 104.012 ± 0.002° |
γ | 90° |
Cell volume | 1423.63 ± 0.08 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 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 | 0.0645 |
Residual factor for significantly intense reflections | 0.0483 |
Weighted residual factors for significantly intense reflections | 0.1035 |
Weighted residual factors for all reflections included in the refinement | 0.1106 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
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/2221292.html
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Users of the data should acknowledge the original authors of the
structural data.