Crystallography Open Database

Information card for entry 4508046

Preview

Coordinates	4508046.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Olanzapine nitromethane monohydrate
Formula	C17 H20 N4 O S
Calculated formula	C17 H20 N4 O S
SMILES	s1c2Nc3c(N=C(N4CCN(CC4)C)c2cc1C)cccc3.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	24.85 ± 0.004 Å
b	12.4355 ± 0.0017 Å
c	15.128 ± 0.002 Å
α	90°
β	125.521 ± 0.002°
γ	90°
Cell volume	3804.9 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1695
Weighted residual factors for all reflections included in the refinement	0.1772
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4508046.cif
87788	2013-08-27	cif/ Adding structures of 4508046 via cif-deposit CGI script.	4508046.cif