Crystallography Open Database

Information card for entry 7241276

Preview

Coordinates	7241276.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1:1:1:2 Cocrystal of Olanzapine, Hydroquinone, pXylene and Water
Formula	C24 H32 N4 O3 S
Calculated formula	C24 H32 N4 O3 S
Title of publication	Influence of crystal packing on the thermal properties of cocrystals and cocrystal solvates of olanzapine: insights from computations
Authors of publication	Surampudi, Anuja Venkata Sai Durga; Rajendrakumar, Satyasree; Nanubolu, Jagadeesh Babu; Balasubramanian, Sridhar; Surov, Artem O.; Voronin, Alexander P.; Perlovich, German L.
Journal of publication	CrystEngComm
Year of publication	2020
a	28.1714 ± 0.0017 Å
b	12.6444 ± 0.0007 Å
c	14.0673 ± 0.0008 Å
α	90°
β	104.397 ± 0.0019°
γ	90°
Cell volume	4853.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
256554 (current)	2020-09-19	cif/ Adding structures of 7241271, 7241272, 7241273, 7241274, 7241275, 7241276, 7241277 via cif-deposit CGI script.	7241276.cif