Crystallography Open Database

Information card for entry 2312496

Preview

Coordinates	2312496.cif
Original IUCr paper	HTML

Structure parameters

Formula	C11 H13 Cl2 N5 O S
Calculated formula	C11 H13 Cl2 N5 O S
Title of publication	Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.
Authors of publication	Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2024
Journal volume	80
Journal issue	3
a	10.6626 ± 0.0003 Å
b	7.3529 ± 0.0002 Å
c	19.6714 ± 0.0005 Å
α	90°
β	92.096 ± 0.002°
γ	90°
Cell volume	1541.23 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	0.952
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291812 (current)	2024-05-11	cif/ Adding structures of 2312486, 2312487, 2312488, 2312489, 2312490, 2312491, 2312492, 2312493, 2312494, 2312495, 2312496, 2312497 via cif-deposit CGI script.	2312496.cif