Crystallography Open Database

Information card for entry 1506594

Preview

Coordinates	1506594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H53 B F4 I O6
Calculated formula	C31 H30 B F4 I O6
SMILES	[I+](c1ccccc1)c1ccc(cc1)C(C)(C)C.[B](F)(F)(F)[F-].O1CCOCCOCCOCCOCCOCC1.CCCCCC
Title of publication	Effects of complexation with 18-crown-6 on the hypernucleofugality of phenyl-lambda3-iodanyl groups. Synthesis of vinyl-lambda3-iodane.18-crown-6 complex.
Authors of publication	Ochiai, Masahito; Suefuji, Takashi; Miyamoto, Kazunori; Shiro, Motoo
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	14
Pages of publication	2893 - 2896
a	9.757 ± 0.009 Å
b	10.998 ± 0.008 Å
c	16.41 ± 0.02 Å
α	98.73 ± 0.08°
β	91.47 ± 0.07°
γ	101.8 ± 0.07°
Cell volume	1701 ± 3 Å³
Cell temperature	93.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.22
Goodness-of-fit parameter for all reflections included in the refinement	1.472
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506594.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506594.cif
50431	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506594 via cif-deposit CGI script.	1506594.cif