Crystallography Open Database

Information card for entry 1551861

Preview

Coordinates	1551861.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HCT2HPFORMI
Formula	C12 H13 Cl N4 O5 S2
Calculated formula	C12 H13 Cl N4 O5 S2
SMILES	S1(=O)(=O)c2c(NCN1)cc(Cl)c(S(=O)(=O)N)c2.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	6.8039 ± 0.0005 Å
b	13.5399 ± 0.0008 Å
c	18.8949 ± 0.0013 Å
α	90°
β	113.113 ± 0.009°
γ	90°
Cell volume	1601 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1946
Weighted residual factors for all reflections included in the refinement	0.1991
Goodness-of-fit parameter for all reflections included in the refinement	1.155
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1551861.cif