Crystallography Open Database

Information card for entry 7240008

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Structure parameters

Formula	C17 H16 Cl2 N6 O2
Calculated formula	C17 H16 Cl2 N6 O2
SMILES	Clc1c(c2nnc(nc2N)N)cccc1Cl.O=C1NC(=O)[C@H]2[C@@H]1CC=CC2
Title of publication	A New 1:1 Cocrystal of Lamotrigine and 1,2,3,6-4hydrophthalimide:Discovery,Characterization, and Construction of Ternary Phase Diagrams
Authors of publication	Kuang, Wenjie; Ji, Shaochang; Wei , Yufeng; Zhang, Jinyan; Lan, Ping
Journal of publication	CrystEngComm
Year of publication	2020
a	17.1497 ± 0.0014 Å
b	7.3395 ± 0.0006 Å
c	15.4954 ± 0.0012 Å
α	90°
β	109.941 ± 0.002°
γ	90°
Cell volume	1833.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0833
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240008.cif
248635	2020-03-03	cif/ Adding structures of 7240008 via cif-deposit CGI script.	7240008.cif