Crystallography Open Database

Information card for entry 4502861

Preview

Coordinates	4502861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H32 I4 O8
Calculated formula	C54 H32 I4 O8
SMILES	Ic1c(C(=O)Oc2ccc(/C(=C(\c3ccc(cc3)OC(=O)c3c(I)cccc3)c3ccc(cc3)OC(=O)c3c(I)cccc3)c3ccc(cc3)OC(=O)c3c(I)cccc3)cc2)cccc1
Title of publication	Influence of Halogen Bonding Interactions in Crystalline Networks of Tetraarylethylene Halobenzoyl Esters
Authors of publication	Kapadia, Pradeep P.; Swenson, Dale C.; Pigge, F. Christopher
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	2
Pages of publication	698
a	10.2588 ± 0.0011 Å
b	15.3024 ± 0.0016 Å
c	30.704 ± 0.004 Å
α	96.614 ± 0.005°
β	90.414 ± 0.005°
γ	95.087 ± 0.005°
Cell volume	4768.4 ± 0.9 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1556
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4502861.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502861.cif
37766	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502854, 4502855, 4502856, 4502857, 4502858, 4502859, 4502860, 4502861, 4502862 via cif-deposit CGI script.	4502861.cif