Crystallography Open Database

Information card for entry 7216891

Preview

Coordinates	7216891.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,3',5,5'-tetraethoxy-2,2',4,4',6,6'-hexaiodo-1,1'-biphenyl
Formula	C20 H20 I6 O4
Calculated formula	C20 H20 I6 O4
SMILES	Ic1c(OCC)c(I)c(OCC)c(I)c1c1c(I)c(OCC)c(I)c(OCC)c1I
Title of publication	Syntheses and X-ray crystal structures of derivatives of 2,2′,4,4′,6,6′-hexaiodobiphenyl
Authors of publication	Anelli, Pier Lucio; Brocchetta, Marino; Maffezzoni, (the late) Costantino; Paoli, Paola; Rossi, Patrizia; Uggeri, Fulvio; Visigalli, Massimo
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2001
Journal issue	10
Pages of publication	1175
a	33.1 ± 0.03 Å
b	9.3 ± 0.02 Å
c	24.23 ± 0.01 Å
α	90°
β	124.92 ± 0.07°
γ	90°
Cell volume	6116 ± 15 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1311
Residual factor for significantly intense reflections	0.0974
Weighted residual factors for significantly intense reflections	0.2147
Weighted residual factors for all reflections included in the refinement	0.2391
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180499 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/68.	7216891.cif
118545	2014-06-30	cif/ Adding structures of 7216890, 7216891, 7216892 via cif-deposit CGI script.	7216891.cif