Crystallography Open Database

Information card for entry 4115516

Preview

Coordinates	4115516.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(guanidinium) 1,8-octanedisulfonate, hexane clathrate
Formula	C16 H42 N6 O6 S2
Calculated formula	C13.86 H12 N6 O6 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	14.426 ± 0.0011 Å
b	7.4303 ± 0.0006 Å
c	22.4383 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2405.2 ± 0.3 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	0.0967
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.2163
Weighted residual factors for all reflections included in the refinement	0.2372
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4115516.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115516.cif
69071	2012-12-02	cif/ Adding structures of 4115516 via cif-deposit CGI script.	4115516.cif