Crystallography Open Database

Information card for entry 4506191

Preview

Coordinates	4506191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 O S
Calculated formula	C13 H12 O S
SMILES	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	5.6947 ± 0.001 Å
b	8.1334 ± 0.0013 Å
c	25.063 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1160.8 ± 0.4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	4506191.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506191.cif
62171	2012-07-07	cif/ Adding structures of 4506191, 4506192, 4506193, 4506194, 4506195, 4506196, 4506197, 4506198, 4506199 via cif-deposit CGI script.	4506191.cif