Crystallography Open Database

Information card for entry 4506195

Preview

Coordinates	4506195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H12 F4 I2 O S
Calculated formula	C19 H12 F4 I2 O S
SMILES	Ic1c(c(c(I)c(c1F)F)F)F.S(=O)(c1ccc(cc1)C)c1ccccc1
Title of publication	Utilizing Sulfoxide···Iodine Halogen Bonding for Cocrystallization
Authors of publication	Eccles, Kevin S.; Morrison, Robin E.; Stokes, Stephen P.; O’Mahony, Graham E.; Hayes, John A.; Kelly, Dawn M.; O’Boyle, Noel M.; Fábián, László; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	6
Pages of publication	2969
a	9.5808 ± 0.0006 Å
b	22.0739 ± 0.0015 Å
c	9.5433 ± 0.0006 Å
α	90°
β	91.15 ± 0.001°
γ	90°
Cell volume	2017.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0594
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179597 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/61.	4506195.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506195.cif
62171	2012-07-07	cif/ Adding structures of 4506191, 4506192, 4506193, 4506194, 4506195, 4506196, 4506197, 4506198, 4506199 via cif-deposit CGI script.	4506195.cif