Crystallography Open Database

Information card for entry 7216890

Preview

Coordinates	7216890.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2'4,4'6,6'-hexaiodo-1,1'-biphenyl-3,3',5,5'-tetrol
Formula	C21 H22 I6 O7
Calculated formula	C21 H4 I6 O7
SMILES	Ic1c(O)c(I)c(O)c(I)c1c1c(I)c(O)c(I)c(O)c1I.C(=O)(C)C.C(C)(=O)C.C(=O)(C)C
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	13.818 ± 0.003 Å
b	16.4 ± 0.006 Å
c	14.252 ± 0.003 Å
α	90°
β	106.1 ± 0.02°
γ	90°
Cell volume	3103 ± 1.5 Å³
Cell temperature	298 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	7216890.cif
118545	2014-06-30	cif/ Adding structures of 7216890, 7216891, 7216892 via cif-deposit CGI script.	7216890.cif