Crystallography Open Database

Information card for entry 1505019

Preview

Coordinates	1505019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19.5 Cl2 N Na O6.75
Calculated formula	C14 H19.5 Cl2 N Na O6.75
SMILES	Clc1c(Nc2c(cccc2)CC(=O)[O-])c(Cl)ccc1.O.O.[Na+].O.O.O
Title of publication	Diclofenac solubility: independent determination of the intrinsic solubility of three crystal forms.
Authors of publication	Llinàs, Antonio; Burley, Jonathan C.; Box, Karl J.; Glen, Robert C.; Goodman, Jonathan M.
Journal of publication	Journal of medicinal chemistry
Year of publication	2007
Journal volume	50
Journal issue	5
Pages of publication	979 - 983
a	9.554 ± 0.0001 Å
b	39.491 ± 0.0004 Å
c	9.8412 ± 0.0001 Å
α	90°
β	90.729 ± 0.001°
γ	90°
Cell volume	3712.75 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
183088 (current)	2016-05-24	cif/1 Fixing a few Z values and formulae	1505019.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505019.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505019.cif
45281	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505019 via cif-deposit CGI script.	1505019.cif