Crystallography Open Database

Information card for entry 4115502

Preview

Coordinates	4115502.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(guanidinium)-1,4-benzenedisulfonate, o-xylene clathrate
Formula	C12 H18 N3 O3 S
Calculated formula	C12 H18 N3 O3 S
Title of publication	The Generality of Architectural Isomerism in Designer Inclusion Frameworks
Authors of publication	K. Travis Holman; Stephen M. Martin; Daniel P. Parker; Michael D. Ward
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	4421 - 4431
a	13.1459 ± 0.0008 Å
b	12.4292 ± 0.0008 Å
c	18.8824 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3085.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
178926 (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 4/11/55.	4115502.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115502.cif
69057	2012-12-02	cif/ Adding structures of 4115502 via cif-deposit CGI script.	4115502.cif