Crystallography Open Database

Information card for entry 2239325

Preview

Structure parameters

Chemical name	6,8-Diiodo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
Formula	C10 H4 I2 O3
Calculated formula	C10 H4 I2 O3
SMILES	O=Cc1coc2c(c1=O)cc(cc2I)I
Title of publication	6,8-Diiodo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
Authors of publication	Ishikawa, Yoshinobu
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	5
Pages of publication	o536
a	7.29 ± 0.003 Å
b	8.779 ± 0.005 Å
c	9.767 ± 0.004 Å
α	63.82 ± 0.03°
β	75.44 ± 0.03°
γ	68.05 ± 0.04°
Cell volume	517.5 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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 significantly intense reflections	0.0509
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.234
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181893 (current)	2016-04-06	hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93.	2239325.cif 2239325.hkl
181312	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93.	2239325.cif 2239325.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2239325.cif 2239325.hkl
109453	2014-04-13	cif/ hkl/ Adding structures of 2239325 via cif-deposit CGI script.	2239325.cif 2239325.hkl