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Information card for entry 7218131
Preview
Coordinates | 7218131.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H23 N3 O4 S2 |
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Calculated formula | C18 H23 N3 O4 S2 |
SMILES | C(=O)(CSCc1ccc(CSCC(=O)O)cc1)O.c1(N)nc(cc(n1)C)C |
Title of publication | Co-crystal formation between 2-amino-4,6-dimethylpyrimidine and new p-xylylene-bis(thioacetic) acid |
Authors of publication | Ostasz, A.; Łyszczek, R.; Mazur, L.; Tarasiuk, B. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 44 |
Pages of publication | 10262 |
a | 32.932 ± 0.007 Å |
b | 7.9668 ± 0.0016 Å |
c | 15.275 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4007.6 ± 1.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 64 |
Hermann-Mauguin space group symbol | C m c a |
Hall space group symbol | -C 2ac 2 |
Residual factor for all reflections | 0.0576 |
Residual factor for significantly intense reflections | 0.0351 |
Weighted residual factors for significantly intense reflections | 0.0758 |
Weighted residual factors for all reflections included in the refinement | 0.0806 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.903 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7218131.cif |
126362 | 2014-11-06 | cif/ Updating files of 7218128, 7218129, 7218130, 7218131 Original log message: Adding full bibliography for 7218128--7218131.cif. |
7218131.cif |
123827 | 2014-09-16 | cif/ Adding structures of 7218128, 7218129, 7218130, 7218131 via cif-deposit CGI script. |
7218131.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.