Crystallography Open Database

Information card for entry 1515152

Preview

Structure parameters

Formula	C12 H6 I2 O3
Calculated formula	C12 H6 I2 O3
SMILES	Ic1cocc1c1cocc1c1cocc1I
Title of publication	β-Oligofurans
Authors of publication	Fallon, Thomas; Willis, Anthony C.; Rae, A. David; Paddon-Row, Michael N.; Sherburn, Michael S.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	2133
a	8.6955 ± 0.0002 Å
b	11.3755 ± 0.0003 Å
c	13.3637 ± 0.0003 Å
α	90°
β	103.355 ± 0.0011°
γ	90°
Cell volume	1286.13 ± 0.05 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
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	0.0222
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for all reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0477
Weighted residual factors for all reflections included in the refinement	0.0485
Goodness-of-fit parameter for all reflections included in the refinement	1.0625
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515152.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515152.cif
110884	2014-04-20	cif/ Adding structures of 1515149, 1515150, 1515151, 1515152, 1515153, 1515154, 1515155, 1515156, 1515157, 1515158, 1515159, 1515160 via cif-deposit CGI script.	1515152.cif