Crystallography Open Database

Information card for entry 3000438

Preview

Coordinates	3000438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 N4 O4 S
Calculated formula	C19 H22 N4 O4 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	10.914 Å
b	8.223 Å
c	10.386 Å
α	90°
β	87.44°
γ	90°
Cell volume	931.17 Å³
Cell temperature	79 K
Ambient diffraction temperature	79 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1371
Residual factor for significantly intense reflections	0.1097
Weighted residual factors for significantly intense reflections	0.2921
Weighted residual factors for all reflections included in the refinement	0.3026
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
285948 (current)	2023-09-01	cif/ Updating files of 3000438 Original log message: Releasing structure 3000438 into public domain as published material.	3000438.cif
283758	2023-05-15	cif/ Adding structures of 3000438 via cif-deposit CGI script.	3000438.cif