Crystallography Open Database

Information card for entry 7241277

Preview

Coordinates	7241277.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1:1:1 Cocrystal of Olanzapine, Hydroquinone and Ethylbenzene
Formula	C31 H36 N4 O2 S
Calculated formula	C31 H36 N4 O2 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	9.2694 ± 0.0012 Å
b	10.3353 ± 0.0013 Å
c	14.9174 ± 0.0019 Å
α	89.159 ± 0.004°
β	86.632 ± 0.004°
γ	82.387 ± 0.004°
Cell volume	1414 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0957
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	7241277.cif