Crystallography Open Database

Information card for entry 4115499

Preview

Coordinates	4115499.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(guanidinium)-1,4-benzenedisulfonate, tetrahydrofuran clathrate
Formula	C12 H24 N6 O7 S2
Calculated formula	C12 H24 N6 O7 S2
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	7.5299 ± 0.0006 Å
b	12.4646 ± 0.001 Å
c	21.4301 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2011.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
178925 (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 4/11/54.	4115499.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115499.cif
69053	2012-12-02	cif/ Adding structures of 4115499 via cif-deposit CGI script.	4115499.cif