Crystallography Open Database

Information card for entry 4516533

Preview

Coordinates	4516533.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	18-crown-6: benzene sulfonamide 1:1 cocrystal
Formula	C18 H31 N O8 S
Calculated formula	C18 H31 N O8 S
SMILES	S(=O)(=O)(c1ccccc1)N.O1CCOCCOCCOCCOCCOCC1
Title of publication	Supramolecular Recognition and Energy Frameworks in Host‒Guest Complexes of 18-Crown-6 and Sulfonamides
Authors of publication	Shi, Ming W.; Thomas, Sajesh P.; Koutsantonis, George A.; Spackman, Mark A.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	12
Pages of publication	5892
a	8.3069 ± 0.0005 Å
b	16.5244 ± 0.0008 Å
c	15.5695 ± 0.0007 Å
α	90°
β	95.397 ± 0.005°
γ	90°
Cell volume	2127.7 ± 0.19 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0993
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
231368 (current)	2019-11-22	cif/ Adding structures of 4516531, 4516532, 4516533, 4516534, 4516535 via cif-deposit CGI script.	4516533.cif