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Information card for entry 2208680
Preview
Coordinates | 2208680.cif |
---|---|
Structure factors | 2208680.hkl |
Original IUCr paper | HTML |
Chemical name | Bis[aqua(1,10-phenanthroline)copper(II)-μ~2~-2-sulfonatobenzoato] trihydrate |
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Formula | C38 H34 Cu2 N4 O15 S2 |
Calculated formula | C38 H34 Cu2 N4 O15 S2 |
SMILES | [Cu]23(OC(c1c(S(=O)(=O)[O-])cccc1)=[O][Cu]4(OC(=[O]2)c1c(S(=O)(=O)[O-])cccc1)([OH2])[n]1cccc2ccc5ccc[n]4c5c12)([OH2])[n]1cccc2ccc4ccc[n]3c4c12.O.O.O |
Title of publication | Di-μ-2-sulfonatobenzoato-bis[aqua(1,10-phenanthroline)copper(II)] trihydrate |
Authors of publication | Wei-Bing Zhang; Shuang-Di Ruan; Shu-Juan Zhu; Hong-Ping Xiao; Sai-Ya Ye |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 4 |
Pages of publication | m875 - m877 |
a | 15.7402 ± 0.0008 Å |
b | 11.0625 ± 0.0006 Å |
c | 22.8274 ± 0.0012 Å |
α | 90° |
β | 97.334 ± 0.001° |
γ | 90° |
Cell volume | 3942.3 ± 0.4 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0475 |
Residual factor for significantly intense reflections | 0.0378 |
Weighted residual factors for significantly intense reflections | 0.0969 |
Weighted residual factors for all reflections included in the refinement | 0.1013 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
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/2208680.html
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