Crystallography Open Database

Information card for entry 4110230

Preview

Coordinates	4110230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H10 I N3 O3 S
Calculated formula	C7 H10 I 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	22.527 ± 0.005 Å
b	7.555 ± 0.005 Å
c	6.765 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	1151.3 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0492
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	0.71069 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.	4110230.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110230.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.	4110230.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	4110230.cif