Crystallography Open Database

Information card for entry 3000442

Preview

Coordinates	3000442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H26 N2 O9
Calculated formula	C13 H26 N2 O9
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	6.605 Å
b	8.935 Å
c	15.061 Å
α	104.04°
β	97.6°
γ	97.5°
Cell volume	842.398 Å³
Cell temperature	79 K
Ambient diffraction temperature	79 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2214
Residual factor for significantly intense reflections	0.1475
Weighted residual factors for significantly intense reflections	0.4024
Weighted residual factors for all reflections included in the refinement	0.42
Goodness-of-fit parameter for all reflections included in the refinement	1.195
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
285952 (current)	2023-09-01	cif/ Updating files of 3000442 Original log message: Releasing structure 3000442 into public domain as published material.	3000442.cif
283762	2023-05-15	cif/ Adding structures of 3000442 via cif-deposit CGI script.	3000442.cif