Crystallography Open Database

Information card for entry 3000441

Preview

Coordinates	3000441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 N2 O S
Calculated formula	C12 H10 N2 O S
Title of publication	Structure Elucidation of Olanzapine Molecular Salts by Combining Mechanochemistry and Micro-Electron Diffraction
Authors of publication	Gogoi, Diptajyoti; Sasaki, Toshiyuki; Nakane, Takanori; Kawamoto, Akihiro; Hojo, Hironobu; Kurisu, Genji; Thakuria, Ranjit
Journal of publication	Crystal Growth & Design
Year of publication	2023
Journal volume	23
Pages of publication	5821 - 5826
a	10.815 Å
b	12.611 Å
c	16.549 Å
α	90°
β	90°
γ	90°
Cell volume	2257.08 Å³
Cell temperature	79 K
Ambient diffraction temperature	79 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1727
Residual factor for significantly intense reflections	0.1377
Weighted residual factors for significantly intense reflections	0.3347
Weighted residual factors for all reflections included in the refinement	0.3488
Goodness-of-fit parameter for all reflections included in the refinement	1.211
Diffraction radiation wavelength	0.02508 Å
Diffraction radiation type	electrons
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
285950 (current)	2023-09-01	cif/ Updating files of 3000441 Original log message: Releasing structure 3000441 into public domain as published material.	3000441.cif
283761	2023-05-15	cif/ Adding structures of 3000441 via cif-deposit CGI script.	3000441.cif