Crystallography Open Database

Information card for entry 4507595

Preview

Coordinates	4507595.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	olanzapine N,N,N-triethylamine hydrate
Formula	C20 H31.5 N4.5 O2 S
Calculated formula	C20 H31.5 N4.5 O2 S
Title of publication	Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine
Authors of publication	Bhardwaj, Rajni M.; Price, Louise S.; Price, Sarah L.; Reutzel-Edens, Susan M.; Miller, Gary J.; Oswald, Iain D. H.; Johnston, Blair F.; Florence, Alastair J.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1602
a	14.817 ± 0.001 Å
b	12.623 ± 0.001 Å
c	14.461 ± 0.001 Å
α	90°
β	113.36 ± 0.02°
γ	90°
Cell volume	2483 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.132
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for significantly intense reflections	0.2892
Weighted residual factors for all reflections included in the refinement	0.3308
Goodness-of-fit parameter for all reflections included in the refinement	1.277
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4507595.cif
85585	2013-05-07	cif/ Adding structures of 4507586, 4507587, 4507588, 4507589, 4507590, 4507591, 4507592, 4507593, 4507594, 4507595, 4507596, 4507597, 4507598, 4507599, 4507600, 4507601, 4507602, 4507603, 4507604, 4507605, 4507606, 4507607, 4507608, 4507609, 4507610, 4507611, 4507612, 4507613, 4507614, 4507615 via cif-deposit CGI script.	4507595.cif