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Information card for entry 2017266
Preview
Coordinates | 2017266.cif |
---|---|
Structure factors | 2017266.hkl |
Original IUCr paper | HTML |
Chemical name | Poly[hexaaquabis(μ~4~-4-carboxybenzenesulfonato- κ^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^1''^:<i>O</i>^4^)bis(μ~3~-4- carboxybenzenesulfonato- κ^2^<i>O</i>^1^:<i>O</i>^1'^)calcium(II)dipotassium(I)] |
---|---|
Formula | C28 H32 Ca K2 O26 S4 |
Calculated formula | C28 H32 Ca K2 O26 S4 |
SMILES | [K+].[Ca](OS(=O)(=O)c1ccc(cc1)C(=O)O)(OS(=O)(=O)c1ccc(cc1)C(=O)O)(OS(=O)(=O)c1ccc(cc1)C(=O)O)(OS(=O)(=O)c1ccc(cc1)C(=O)O)([OH2])[OH2].O.[K+].O.O.O |
Title of publication | Poly[hexaaquabis(μ~4~-4-carboxybenzenesulfonato)bis(μ~3~-4-carboxybenzenesulfonato)calcium(II)dipotassium(I)] |
Authors of publication | Prochniak, G.; Videnova-Adrabinska, V. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 8 |
Pages of publication | m287 - m290 |
a | 8.1321 ± 0.0002 Å |
b | 10.025 ± 0.0002 Å |
c | 12.6802 ± 0.0003 Å |
α | 98.474 ± 0.002° |
β | 97.472 ± 0.002° |
γ | 105.491 ± 0.002° |
Cell volume | 969.63 ± 0.04 Å3 |
Cell temperature | 183 ± 2 K |
Ambient diffraction temperature | 183 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0556 |
Residual factor for significantly intense reflections | 0.0375 |
Weighted residual factors for significantly intense reflections | 0.0899 |
Weighted residual factors for all reflections included in the refinement | 0.095 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Duplicate of | 2017206 |
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/2017266.html
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