Crystallography Open Database

Information card for entry 1505492

Preview

Coordinates	1505492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 B Cl F5 I
Calculated formula	C14 H18 B Cl F5 I
SMILES	[I+](c1ccc(cc1)C)C(=C(Cl)\CCCF)/CC.[B](F)(F)(F)[F-]
Title of publication	Internal delivery of soft chlorine and bromine atoms: stereoselective synthesis of (E)-beta-halogenovinyl(aryl)-lambda3-iodanes through domino lambda3-iodanation-1,4-halogen shift-fluorination of alkynes.
Authors of publication	Ochiai, Masahito; Hirobe, Masaya; Yoshimura, Akira; Nishi, Yoshio; Miyamoto, Kazunori; Shiro, Motoo
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	17
Pages of publication	3335 - 3338
a	12.92 ± 0.01 Å
b	9.946 ± 0.009 Å
c	13.64 ± 0.01 Å
α	90°
β	98.4 ± 0.1°
γ	90°
Cell volume	1734 ± 2 Å³
Cell temperature	123.1 K
Number of distinct elements	6
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	0.042
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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.	1505492.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505492.cif
45667	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505492 via cif-deposit CGI script.	1505492.cif