Crystallography Open Database

Information card for entry 4507601

Preview

Coordinates	4507601.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	olanzpaine tetrahydrofuran hydrate
Formula	C19 H26 N4 O1.5 S
Calculated formula	C19 H26 N4 O1.5 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	24.2355 ± 0.001 Å
b	12.5913 ± 0.0005 Å
c	15.0767 ± 0.0006 Å
α	90°
β	124.999 ± 0.001°
γ	90°
Cell volume	3768.8 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0484
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	4507601.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.	4507601.cif