Crystallography Open Database

Information card for entry 4114518

Preview

Coordinates	4114518.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	guanidinium_4'-methylbiphenyl-4-sulfonate
Formula	C14 H17 N3 O3 S
Calculated formula	C14 H17 N3 O3 S
SMILES	S(=O)(=O)([O-])c1ccc(c2ccc(C)cc2)cc1.NC(=[NH2+])N
Title of publication	Structural Characterization of Crystalline Ternary Inclusion Compounds at the Air-Water Interface
Authors of publication	David J. Plaut; Stephen M. Martin; Kristian Kjaer; Markus J. Weygand; Meir Lahav; Leslie Leiserowitz; Isabelle Weissbuch; Michael D. Ward
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	15922 - 15934
a	11.902 ± 0.003 Å
b	7.5617 ± 0.0016 Å
c	34.13 ± 0.007 Å
α	90°
β	94.679 ± 0.005°
γ	90°
Cell volume	3061.4 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0955
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1899
Weighted residual factors for all reflections included in the refinement	0.2052
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
178916 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/45.	4114518.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114518.cif
67846	2012-10-05	cif/ Adding structures of 4114518 via cif-deposit CGI script.	4114518.cif