Crystallography Open Database

Information card for entry 7112866

Preview

Coordinates	7112866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H97 F15 N12 O11 S
Calculated formula	C65 H96 F15 N12 O11 S
Title of publication	Unusual recognition of (n-Bu4N)2SO4 by a cyanuric acid based host via contact ion-pair interactions.
Authors of publication	Ravikumar, I.; Ghosh, Pradyut
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	36
Pages of publication	6741 - 6743
a	32.4 ± 0.012 Å
b	12.936 ± 0.005 Å
c	23.066 ± 0.015 Å
α	90°
β	126.879 ± 0.008°
γ	90°
Cell volume	7733 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1468
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
180242 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112866.cif
112131	2014-04-29	cif/ Adding structures of 7112866 via cif-deposit CGI script.	7112866.cif