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Information card for entry 2221923
Preview
Coordinates | 2221923.cif |
---|---|
Structure factors | 2221923.hkl |
Original IUCr paper | HTML |
Chemical name | Aquabis(4-nitrobenzoato)-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-(piperidinium-4- carboxylato-κ^2^<i>O</i>,<i>O</i>')cadmium(II) |
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Formula | C20 H21 Cd N3 O11 |
Calculated formula | C20 H21 Cd N3 O11 |
SMILES | [Cd]12([O]=C(O1)c1ccc(N(=O)=O)cc1)(OC(=O)c1ccc(N(=O)=O)cc1)([O]=C(O2)C1CC[NH2+]CC1)[OH2] |
Title of publication | Aquabis(4-nitrobenzoato)-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-(piperidinium-4-carboxylato-κ^2^<i>O</i>,<i>O</i>')cadmium(II) |
Authors of publication | Zhang, Run-Wen; Wang, Li-Li; Zhao, Xiao-Jun |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 6 |
Pages of publication | m664 - m665 |
a | 22.7135 ± 0.0007 Å |
b | 6.6294 ± 0.0002 Å |
c | 14.9658 ± 0.0005 Å |
α | 90° |
β | 91.34 ± 0.001° |
γ | 90° |
Cell volume | 2252.89 ± 0.12 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
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 | 0.023 |
Residual factor for significantly intense reflections | 0.0197 |
Weighted residual factors for significantly intense reflections | 0.0479 |
Weighted residual factors for all reflections included in the refinement | 0.0559 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
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/2221923.html
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Users of the data should acknowledge the original authors of the
structural data.