Crystallography Open Database

Information card for entry 7117963

Preview

Coordinates	7117963.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sulfonamide benzoic acid; picolinamide
Chemical name	Sulfonamide benzoic acid; picolinamide
Formula	C13 H13 N3 O5 S
Calculated formula	C13 H13 N3 O5 S
SMILES	S(=O)(=O)(N)c1ccc(C(=O)O)cc1.O=C(c1ncccc1)N
Title of publication	Multicomponent ternary cocrystals of the sulfonamide group with pyridine-amides and lactams
Authors of publication	Geetha Bolla; Ashwini Nangia
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15578
a	10.2113 ± 0.001 Å
b	8.085 ± 0.0006 Å
c	17.663 ± 0.002 Å
α	90°
β	92.033 ± 0.009°
γ	90°
Cell volume	1457.3 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0957
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
169191 (current)	2015-10-20	cif/ Adding structures of 7117951, 7117952, 7117953, 7117954, 7117955, 7117956, 7117957, 7117958, 7117959, 7117960, 7117961, 7117962, 7117963, 7117964, 7117965 via cif-deposit CGI script.	7117963.cif