Crystallography Open Database

Information card for entry 1551856

Preview

Coordinates	1551856.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CELMeTFHP
Formula	C24 H20 F6 N4 O3 S
Calculated formula	C24 H20 F6 N4 O3 S
SMILES	S(=O)(=O)(c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1)N.O=c1[nH]c(cc(c1)C(F)(F)F)C
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	7.4563 ± 0.0009 Å
b	13.01 ± 0.0015 Å
c	13.7231 ± 0.0016 Å
α	100.17 ± 0.002°
β	95.715 ± 0.002°
γ	104.444 ± 0.002°
Cell volume	1254.4 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 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	0.0624
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	1551856.cif