Crystallography Open Database

Information card for entry 4115521

Preview

Coordinates	4115521.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(guanidinium) 2-methoxy-4,6-dimethyl-1,5-benzenedisulfonate, tetrahydrofuran clathrate
Formula	C9.5 H19 N3 O4.5 S
Calculated formula	C9.5 H19 N3 O4.5 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	21.1037 ± 0.0008 Å
b	7.5867 ± 0.0004 Å
c	19.3182 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3093 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1901
Residual factor for significantly intense reflections	0.0967
Weighted residual factors for significantly intense reflections	0.2432
Weighted residual factors for all reflections included in the refinement	0.2827
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115521.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115521.cif
69076	2012-12-02	cif/ Adding structures of 4115521 via cif-deposit CGI script.	4115521.cif