Crystallography Open Database

Information card for entry 7112903

Preview

Coordinates	7112903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 I2 O5
Calculated formula	C20 H22 I2 O5
SMILES	[I]1(O[I](OC(=O)C)c2c(c3c1cc(cc3C)C)c(cc(c2)C)C)OC(=O)C
Title of publication	Designer μ-oxo-bridged hypervalent iodine(III) organocatalysts for greener oxidations.
Authors of publication	Dohi, Toshifumi; Takenaga, Naoko; Fukushima, Kei-Ichiro; Uchiyama, Teruyoshi; Kato, Daishi; Motoo, Shiro; Fujioka, Hiromichi; Kita, Yasuyuki
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	41
Pages of publication	7697 - 7699
a	9.9139 ± 0.0007 Å
b	10.7578 ± 0.0008 Å
c	20.8239 ± 0.0015 Å
α	90°
β	104.424 ± 0.007°
γ	90°
Cell volume	2150.9 ± 0.3 Å³
Cell temperature	153.1 K
Ambient diffraction temperature	153.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112903.cif
112151	2014-04-30	cif/ Adding structures of 7112903 via cif-deposit CGI script.	7112903.cif