Crystallography Open Database

Information card for entry 4508040

Preview

Coordinates	4508040.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Olanzapinium hydrogenmalonate
Formula	C20 H24 N4 O4 S
Calculated formula	C20 H24 N4 O4 S
SMILES	s1c2Nc3c(N=C(N4CC[NH+](CC4)C)c2cc1C)cccc3.O=C([O-])CC(=O)O
Title of publication	Olanzapinium Salts, Isostructural Solvates, and Their Physicochemical Properties
Authors of publication	Thakuria, Ranjit; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3672
a	9.1759 ± 0.0009 Å
b	9.1769 ± 0.0009 Å
c	13.6079 ± 0.0014 Å
α	92.146 ± 0.002°
β	94.031 ± 0.002°
γ	115.264 ± 0.001°
Cell volume	1030.81 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0571
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179616 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/80.	4508040.cif
87782	2013-08-27	cif/ Adding structures of 4508040 via cif-deposit CGI script.	4508040.cif