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Information card for entry 2201402
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Coordinates | 2201402.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | trans-Bis(2-amino-5-methyl-1,3,4-thiadiazole-N)-bis(benzene-1-carboxylato-O- 3,5-dicarboxylic acid)copper(II) dihydrate |
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Formula | C24 H24 Cu N6 O14 S2 |
Calculated formula | C24 H24 Cu N6 O14 S2 |
SMILES | c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O[Cu]([n]1c(sc(n1)C)N)([n]1c(sc(n1)C)N)OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.O.O |
Title of publication | <i>trans</i>-Bis(2-amino-5-methyl-1,3,4-thiadiazole-κ<i>N</i>)bis(3,5-dicarboxybenzoato-κ<i>O</i>)copper(II) dihydrate |
Authors of publication | Daniel E. Lynch |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2002 |
Journal volume | 58 |
Journal issue | 10 |
Pages of publication | m577 - m579 |
a | 8.4671 ± 0.0004 Å |
b | 8.7971 ± 0.0005 Å |
c | 11.6748 ± 0.0006 Å |
α | 112.096 ± 0.004° |
β | 90.354 ± 0.003° |
γ | 110.549 ± 0.002° |
Cell volume | 744.84 ± 0.07 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0754 |
Residual factor for significantly intense reflections | 0.0487 |
Weighted residual factors for significantly intense reflections | 0.121 |
Weighted residual factors for all reflections included in the refinement | 0.1332 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2201402.html
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