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Information card for entry 2234181
Preview
Coordinates | 2234181.cif |
---|---|
Structure factors | 2234181.hkl |
Original IUCr paper | HTML |
Chemical name | 1,1':4',1''-Terphenyl-2',5'-dicarboxylic acid dimethyl sulfoxide-<i>d</i>~6~ disolvate |
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Formula | C24 H14 D12 O6 S2 |
Calculated formula | C24 H14 D12 O6 S2 |
SMILES | c1c(c(c2ccccc2)cc(c1c1ccccc1)C(=O)O)C(=O)O.O=S(C([2H])([2H])[2H])C([2H])([2H])[2H].O=S(C([2H])([2H])[2H])C([2H])([2H])[2H] |
Title of publication | 1,1':4',1''-Terphenyl-2',5'-dicarboxylic acid dimethyl sulfoxide-<i>d</i>~6~ disolvate |
Authors of publication | Pop, Lucian C.; Preite, Marcelo; Manriquez, Juan Manuel; Vega, Andrés; Chavez, Ivonne |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 4 |
Pages of publication | o1192 |
a | 6.5184 ± 0.0009 Å |
b | 8.8273 ± 0.0012 Å |
c | 10.6017 ± 0.0014 Å |
α | 97.076 ± 0.002° |
β | 97.074 ± 0.002° |
γ | 93.127 ± 0.002° |
Cell volume | 599.26 ± 0.14 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.059 |
Residual factor for significantly intense reflections | 0.0491 |
Weighted residual factors for significantly intense reflections | 0.1357 |
Weighted residual factors for all reflections included in the refinement | 0.1451 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
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/2234181.html
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Users of the data should acknowledge the original authors of the
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