Crystallography Open Database

Information card for entry 1518609

Preview

Coordinates	1518609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H28 F6 N3 P S2 Se4
Calculated formula	C35 H28 F6 N3 P S2 Se4
SMILES	[se]1cccc1C1SC(=CC(C=1)=C/C=C/c1cc([s+]c(c1)c1[se]ccc1)c1[se]ccc1)c1[se]ccc1.[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC
Title of publication	Extreme red shifted SERS nanotags
Authors of publication	Bedics, Matthew A.; Kearns, Hayleigh; Cox, Jordan M.; Mabbott, Sam; Ali, Fatima; Shand, Neil C.; Faulds, Karen; Benedict, Jason B.; Graham, Duncan; Detty, Michael R.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	4
Pages of publication	2302
a	19.6176 ± 0.0012 Å
b	7.5992 ± 0.0005 Å
c	25.2231 ± 0.0015 Å
α	90°
β	93.7263 ± 0.0019°
γ	90°
Cell volume	3752.3 ± 0.4 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	7
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	0.0911
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
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.	1518609.cif
134896	2015-04-06	cif/ Updating files of 1518609 Original log message: Adding full bibliography for 1518609.cif.	1518609.cif
130276	2015-02-03	cif/ Adding structures of 1518609 via cif-deposit CGI script.	1518609.cif