Crystallography Open Database

Information card for entry 1551864

Preview

Coordinates	1551864.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HCTCPR12
Formula	C19 H30 Cl N5 O6 S2
Calculated formula	C19 H30 Cl N5 O6 S2
SMILES	S1(=O)(=O)c2c(cc(Cl)c(S(=O)(=O)N)c2)NCN1.O=C1NCCCCC1.N1C(=O)CCCCC1
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	11.8873 ± 0.0012 Å
b	19.315 ± 0.002 Å
c	21.733 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4990 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1551864.cif