Crystallography Open Database

Information card for entry 1515551

Preview

Coordinates	1515551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H27 Cu F6 N P S3
Calculated formula	C16 H27 Cu F6 N P S3
SMILES	c12c(cccc1)[NH]1CCC[S](CC)[Cu]31[S]2CCC[S]3CC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	High-contrast Cu(I)-selective fluorescent probes based on synergistic electronic and conformational switching.
Authors of publication	Chaudhry, Aneese F.; Mandal, Subrata; Hardcastle, Kenneth I.; Fahrni, Christoph J.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2011
Journal volume	2
Journal issue	6
Pages of publication	1016 - 1024
a	15.503 ± 0.003 Å
b	13.996 ± 0.003 Å
c	10.645 ± 0.002 Å
α	90°
β	109.377 ± 0.003°
γ	90°
Cell volume	2178.9 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.1615
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.2037
Weighted residual factors for all reflections included in the refinement	0.2765
Goodness-of-fit parameter for all reflections included in the refinement	1.803
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.	1515551.cif
111859	2014-04-28	cif/ Adding structures of 1515551 via cif-deposit CGI script.	1515551.cif