Crystallography Open Database

Information card for entry 1520660

1520659 << 1520660 >> 1520661

Preview

Coordinates	1520660.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5
Formula	C16 H10 Cl2 I2
Calculated formula	C16 H10 Cl2 I2
SMILES	c1(c(cccc1C(=C\I)/Cl)C(=C\I)/Cl)c1ccccc1
Title of publication	Highly Regio- and Diastereoselective Formation of Tetrasubstituted (Z)-1,2-Dihaloalkenes from the Halogenation of Trimethylsilyl Alkynes with ICl.
Authors of publication	Sproul, Kyle C.; Chalifoux, Wesley A.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	13
Pages of publication	3334 - 3337
a	9.0806 ± 0.0004 Å
b	15.5457 ± 0.0006 Å
c	23.2185 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3277.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0617
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
152908 (current)	2015-08-05	cif/ Updating files of 1520659, 1520660 Original log message: Adding full bibliography for 1520659--1520660.cif.	1520660.cif
139604	2015-06-25	cif/ Adding structures of 1520659, 1520660 via cif-deposit CGI script.	1520660.cif