Crystallography Open Database

Information card for entry 1517495

Preview

Coordinates	1517495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H24 N2 O8 Zn2
Calculated formula	C40 H24 N2 O8 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	33.559 ± 0.007 Å
b	22.171 ± 0.004 Å
c	19.706 ± 0.004 Å
α	90°
β	124.022 ± 0.003°
γ	90°
Cell volume	12152 ± 4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.096
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.2322
Weighted residual factors for all reflections included in the refinement	0.2565
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517495.cif
126333	2014-11-06	cif/ Updating files of 1517494, 1517495 Original log message: Adding full bibliography for 1517494--1517495.cif.	1517495.cif
122779	2014-09-05	cif/ Adding structures of 1517494, 1517495 via cif-deposit CGI script.	1517495.cif