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Information card for entry 7200948
Preview
Coordinates | 7200948.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 10 |
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Formula | C7 H12 N2 O7 |
Calculated formula | C7 H12 N2 O7 |
SMILES | C(=O)([C@@H]([C@H](C(=O)O)O)O)O.C1(=O)NCCN1.C(=O)([C@H]([C@@H](C(=O)O)O)O)O.C1(=O)NCCN1 |
Title of publication | Co-crystallisation of organic α,ω-dicarboxylic acids with the cyclic amides 2-pyrrolidinone and 2-imidazolidinone |
Authors of publication | Callear, Samantha K.; Hursthouse, Michael B.; Threlfall, Terence L. |
Journal of publication | CrystEngComm |
Year of publication | 2009 |
Journal volume | 11 |
Journal issue | 8 |
Pages of publication | 1609 |
a | 5.1062 ± 0.0011 Å |
b | 18.198 ± 0.004 Å |
c | 10.432 ± 0.002 Å |
α | 90° |
β | 97.06 ± 0.002° |
γ | 90° |
Cell volume | 962 ± 0.3 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0668 |
Residual factor for significantly intense reflections | 0.0439 |
Weighted residual factors for significantly intense reflections | 0.1082 |
Weighted residual factors for all reflections included in the refinement | 0.1202 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.671 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7200948.html
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