Crystallography Open Database

Information card for entry 1551854

Preview

Coordinates	1551854.cif
Original IUCr paper	HTML

Structure parameters

Common name	CEL2HP
Formula	C22 H19 F3 N4 O3 S
Calculated formula	C22 H19 F3 N4 O3 S
SMILES	S(=O)(=O)(c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1)N.O=c1[nH]cccc1
Title of publication	Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides
Authors of publication	Bolla, Geetha; Nangia, Ashwini
Journal of publication	IUCrJ
Year of publication	2019
Journal volume	6
Journal issue	4
a	14.5182 ± 0.0015 Å
b	8.2844 ± 0.0012 Å
c	17.8349 ± 0.0018 Å
α	90°
β	93.899 ± 0.009°
γ	90°
Cell volume	2140.1 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0968
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
216498 (current)	2019-06-22	cif/ Adding structures of 1551854, 1551855, 1551856, 1551857, 1551858, 1551859, 1551860, 1551861, 1551862, 1551863, 1551864 via cif-deposit CGI script.	1551854.cif