Crystallography Open Database

Information card for entry 4508039

Preview

Coordinates	4508039.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sodium naproxen tetrahydrate
Formula	C14 H21 Na O7
Calculated formula	C14 H13 Na O7
SMILES	c1c2ccc(cc2ccc1OC)[C@H](C)C(=O)[O-].[OH2][Na]([OH2])([OH2])[OH2]
Title of publication	Interpreting the Disordered Crystal Structure of Sodium Naproxen Tetrahydrate
Authors of publication	Bond, Andrew D.; Cornett, Claus; Larsen, Flemming H.; Qu, Haiyan; Raijada, Dhara; Rantanen, Jukka
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3665
a	40.819 ± 0.005 Å
b	5.554 ± 0.0005 Å
c	7.0928 ± 0.0007 Å
α	90°
β	98.086 ± 0.004°
γ	90°
Cell volume	1592 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
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.	4508039.cif
87781	2013-08-27	cif/ Adding structures of 4508039 via cif-deposit CGI script.	4508039.cif