Crystallography Open Database

Information card for entry 2105753

Preview

Coordinates	2105753.cif
Original IUCr paper	HTML

Structure parameters

Formula	C13 H13 Cl N4 O6 S2
Calculated formula	C13 H13 Cl N4 O6 S2
SMILES	S(=O)(=O)(c1cc2S(=O)(=O)NCNc2cc1Cl)N.[O-]C(=O)c1ccc[nH+]c1
Title of publication	Tuning solubility and stability of hydrochlorothiazide co-crystals
Authors of publication	Sanphui, Palash; Rajput, Lalit
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	81 - 90
a	7.368 ± 0.002 Å
b	13.121 ± 0.004 Å
c	16.247 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1570.7 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105753.cif
104719	2014-03-11	cif/ hkl/ Adding structures of 2105753, 2105754, 2105755, 2105756 via cif-deposit CGI script.	2105753.cif