Crystallography Open Database

Information card for entry 1517494

Preview

Coordinates	1517494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47.5 H40 N4.5 O13.75 Zn2
Calculated formula	C47.5 H40 N4.5 O13.75 Zn2
Title of publication	Effective sensing of RDX via instant and selective detection of ketone vapors
Authors of publication	Hu, Zhichao; Tan, Kui; Lustig, William P.; Wang, Hao; Zhao, Yonggang; Zheng, Chong; Banerjee, Debasis; Emge, Thomas J.; Chabal, Yves J.; Li, Jing
Journal of publication	Chem. Sci.
Year of publication	2014
Journal volume	5
Journal issue	12
Pages of publication	4873
a	13.8166 ± 0.0007 Å
b	21.7847 ± 0.0012 Å
c	20.1414 ± 0.0011 Å
α	90°
β	103.312 ± 0.001°
γ	90°
Cell volume	5899.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1238
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.2006
Weighted residual factors for all reflections included in the refinement	0.2197
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1517494.cif
126333	2014-11-06	cif/ Updating files of 1517494, 1517495 Original log message: Adding full bibliography for 1517494--1517495.cif.	1517494.cif
122779	2014-09-05	cif/ Adding structures of 1517494, 1517495 via cif-deposit CGI script.	1517494.cif