Crystallography Open Database

Information card for entry 4501818

Preview

Coordinates	4501818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30 N6 O12 S4
Calculated formula	C32 H30 N6 O12 S4
SMILES	c12ccccc1S(=O)(=O)N(C(=C2O)C(=O)Nc1sc(cn1)C)C.C(=O)(/C=C/C(=O)O)O.c12ccccc1S(=O)(=O)N(C(=C2O)C(=O)Nc1ncc(s1)C)C
Title of publication	Supramolecular Architectures of Meloxicam Carboxylic Acid Cocrystals, a Crystal Engineering Case Study
Authors of publication	Cheney, Miranda L.; Weyna, David R.; Shan, Ning; Hanna, Mazen; Wojtas, Lukasz; Zaworotko, Michael J.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	10
Pages of publication	4401
a	7.145 ± 0.005 Å
b	8.475 ± 0.005 Å
c	15.088 ± 0.009 Å
α	82.25 ± 0.009°
β	81.368 ± 0.009°
γ	70.519 ± 0.009°
Cell volume	848 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
179549 (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 4/50/18.	4501818.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501818.cif
36126	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501814, 4501815, 4501816, 4501817, 4501818, 4501819 via cif-deposit CGI script.	4501818.cif