Crystallography Open Database

Information card for entry 4110217

Preview

Coordinates	4110217.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	guanidinium sulfonate chlathrate
Formula	C13 H10 Br N3 O3 S
Calculated formula	C13 H10 Br N3 O3 S
Title of publication	Architectural Diversity and Elastic Networks in Hydrogen-Bonded Host Frameworks: From Molecular Jaws to Cylinders
Authors of publication	Matthew J. Horner; K. Travis Holman; Michael D. Ward
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	14640 - 14660
a	7.4786 ± 0.0006 Å
b	19.3589 ± 0.0015 Å
c	11.5539 ± 0.0009 Å
α	90°
β	91.208 ± 0.002°
γ	90°
Cell volume	1672.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1
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
178873 (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 4/11/02.	4110217.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110217.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110217.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110217.cif