Crystallography Open Database

Information card for entry 2243680

Preview

Coordinates	2243680.cif
Structure factors	2243680.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Sodium diclofenac 3.5-hydrate
Chemical name	Tetra-μ-aqua-κ^8^<i>O</i>:<i>O</i>-decaaquabis{μ~3~-2-[2-(2,6-dichloroanilino)phenyl]acetato-κ^3^<i>O</i>:<i>O</i>:<i>O</i>}tetrasodium(I) bis{2-[2-(2,6-dichloroanilino)phenyl]acetate}
Formula	C28 H34 Cl4 N2 Na2 O11
Calculated formula	C28 H34 Cl4 N2 Na2 O11
SMILES	c1(ccccc1CC(=O)[O-])Nc1c(Cl)cccc1Cl.N(c1c(cccc1Cl)Cl)c1ccccc1CC(=O)[O]1[Na]([OH2])([OH2])([OH2])[OH2][Na]1([OH2])([OH2])[OH2]
Title of publication	Crystal structure of a new hydrate form of the NSAID sodium diclofenac
Authors of publication	Angel Nieto, Ismael; Bernès, Sylvain; Pérez-Benítez, Aarón
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	12
Pages of publication	1846 - 1850
a	9.437 ± 0.0004 Å
b	9.5675 ± 0.0005 Å
c	19.1526 ± 0.001 Å
α	90.331 ± 0.004°
β	99.828 ± 0.004°
γ	90.436 ± 0.004°
Cell volume	1703.79 ± 0.15 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	0.844
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56083 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
280578 (current)	2023-01-25	cif/2: Fixing a few Z values and formulae	2243680.cif 2243680.hkl
259212	2020-11-21	cif/ hkl/ Adding structures of 2243680 via cif-deposit CGI script.	2243680.cif 2243680.hkl