Crystallography Open Database

Information card for entry 4516531

Preview

Coordinates	4516531.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methanesulfonamide: 18-crown-6
Formula	C14 H34 N2 O10 S2
Calculated formula	C14 H34 N2 O10 S2
SMILES	C1OCCOCCOCCOCCOCCOC1.O=S(=O)(C)N.CS(=O)(=O)N
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	9.06021 ± 0.00018 Å
b	11.41494 ± 0.00018 Å
c	10.5969 ± 0.0002 Å
α	90°
β	100.271 ± 0.0018°
γ	90°
Cell volume	1078.39 ± 0.03 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	0.0297
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.0508
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.	4516531.cif