Crystallography Open Database

Information card for entry 1504757

Preview

Coordinates	1504757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 S2
Calculated formula	C28 H18 S2
SMILES	s1cccc1c1c2C3c4c(C(c2c(c2sccc2)cc1)c1ccccc31)cccc4
Title of publication	Simple molecule-based fluorescent sensors for vapor detection of TNT.
Authors of publication	Zyryanov, Grigory V.; Palacios, Manuel A.; Anzenbacher, Jr, Pavel
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	17
Pages of publication	3681 - 3684
a	14.1446 ± 0.0002 Å
b	8.1465 ± 0.0001 Å
c	18.4003 ± 0.0002 Å
α	90°
β	106.938 ± 0.002°
γ	90°
Cell volume	2028.27 ± 0.05 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
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.	1504757.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504757.cif
42342	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504757 via cif-deposit CGI script.	1504757.cif