Crystallography Open Database

Information card for entry 4115515

Preview

Structure parameters

Common name	bis(guanidinium) 1,8-octanedisulfonate
Formula	C10 H28 N6 O6 S2
Calculated formula	C10 H28 N6 O6 S2
SMILES	S(=O)(=O)(CCCCCCCCS(=O)(=O)[O-])[O-].[NH2+]=C(N)N.NC(=[NH2+])N
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	12.6576 ± 0.0012 Å
b	42.116 ± 0.004 Å
c	11.5962 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	6181.8 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0947
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4115515.cif
178926	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.	4115515.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115515.cif
88088	2013-09-02	smi/4 Adding SMILES with fixed common simple chemical species in subdir 4	4115515.cif
69070	2012-12-02	cif/ Adding structures of 4115515 via cif-deposit CGI script.	4115515.cif