Crystallography Open Database

Information card for entry 7036977

Preview

Coordinates	7036977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H12 I N S
Calculated formula	C7 H12 I N S
SMILES	c1[n+](c(c(s1)C)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	7.2083 ± 0.001 Å
b	8.0237 ± 0.0011 Å
c	8.88 ± 0.0012 Å
α	78.772 ± 0.001°
β	82.519 ± 0.001°
γ	73.702 ± 0.001°
Cell volume	481.96 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0222
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0472
Weighted residual factors for all reflections included in the refinement	0.0481
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	7036977.cif
169880	2015-10-30	cif/ Adding structures of 7036976, 7036977, 7036978, 7036979, 7036980, 7036981, 7036982, 7036983 via cif-deposit CGI script.	7036977.cif