Crystallography Open Database

Information card for entry 4110218

Preview

Coordinates	4110218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H34 Br2 N6 O6 S2
Calculated formula	C24 H20 Br2 N6 O6 S2
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	18.52 ± 0.003 Å
b	22.903 ± 0.004 Å
c	7.7707 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3296 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	4110218.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110218.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.	4110218.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	4110218.cif