Crystallography Open Database

Information card for entry 7036980

Preview

Coordinates	7036980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 I N S
Calculated formula	C11 H14 I N S
SMILES	c1[n+](c2c(s1)cccc2)CCCC.[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	17.471 ± 0.003 Å
b	13.112 ± 0.002 Å
c	5.2955 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1213.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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.	7036980.cif
169880	2015-10-30	cif/ Adding structures of 7036976, 7036977, 7036978, 7036979, 7036980, 7036981, 7036982, 7036983 via cif-deposit CGI script.	7036980.cif