Crystallography Open Database

Information card for entry 1551863

Preview

Coordinates	1551863.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HCTVLM12
Formula	C17 H26 Cl N5 O6 S2
Calculated formula	C17 H26 Cl N5 O6 S2
SMILES	S(=O)(=O)(c1c(Cl)cc2NCNS(=O)(=O)c2c1)N.O=C1NCCCC1.O=C1NCCCC1
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	8.693 ± 0.0006 Å
b	10.6472 ± 0.0007 Å
c	12.8556 ± 0.0009 Å
α	113.672 ± 0.001°
β	98.9 ± 0.001°
γ	95.358 ± 0.001°
Cell volume	1060.61 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 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	0.0322
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1551863.cif