Crystallography Open Database

Information card for entry 4110215

Preview

Coordinates	4110215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 Br N3 O4 S
Calculated formula	C16 H22 Br N3 O4 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	11.7808 ± 0.0017 Å
b	22.579 ± 0.003 Å
c	7.5023 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1995.6 ± 0.5 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	0.0673
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	4110215.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110215.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.	4110215.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	4110215.cif