Crystallography Open Database

Information card for entry 4508042

Preview

Coordinates	4508042.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Olanzapinium p-aminobenzoate hemihydrate
Formula	C24 H27 N5 O3 S
Calculated formula	C24 H27 N5 O3 S
SMILES	c12c(cccc1)Nc1c(C(=N2)N2CC[NH+](CC2)C)cc(C)s1.c1(ccc(cc1)N)C(=O)[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	12.5118 ± 0.001 Å
b	9.6552 ± 0.0008 Å
c	19.3403 ± 0.0016 Å
α	90°
β	91.066 ± 0.001°
γ	90°
Cell volume	2336 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0672
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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.	4508042.cif
87784	2013-08-27	cif/ Adding structures of 4508042 via cif-deposit CGI script.	4508042.cif