Crystallography Open Database

Information card for entry 7036983

Preview

Coordinates	7036983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 I N2 P S4
Calculated formula	C14 H22 I N2 P S4
SMILES	s1c(P([S-])(=S)c2sc(c(C)[n+]2CC)C)[n+](c(c1C)C)CC.[I-]
Title of publication	A simple route to phosphamethine cyanines from S,N-heterocyclic carbenes.
Authors of publication	Binder, Justin F.; Corrente, Andrea M.; Macdonald, Charles L. B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	5
Pages of publication	2138 - 2147
a	11.8142 ± 0.0007 Å
b	7.144 ± 0.0004 Å
c	24.3816 ± 0.0013 Å
α	90°
β	103.289 ± 0.002°
γ	90°
Cell volume	2002.7 ± 0.2 Å³
Cell temperature	173.2 K
Ambient diffraction temperature	173.2 K
Number of distinct elements	6
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	0.0515
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0657
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
176081 (current)	2016-02-05	cif/ Updating files of 7036976, 7036977, 7036978, 7036979, 7036980, 7036981, 7036982, 7036983 Original log message: Adding full bibliography for 7036976--7036983.cif.	7036983.cif
169880	2015-10-30	cif/ Adding structures of 7036976, 7036977, 7036978, 7036979, 7036980, 7036981, 7036982, 7036983 via cif-deposit CGI script.	7036983.cif