Crystallography Open Database

Information card for entry 7218131

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Structure parameters

Formula	C18 H23 N3 O4 S2
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 F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218131.cif
176432	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