Crystallography Open Database

Information card for entry 1505493

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Structure parameters

Formula	C13 H16 B Cl F5 I
Calculated formula	C13 H16 B Cl F5 I
SMILES	[I+](c1ccc(cc1)C)/C=C(/Cl)CC(C)CF.[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	6.3772 ± 0.0018 Å
b	17.736 ± 0.005 Å
c	14.396 ± 0.004 Å
α	90°
β	100.597 ± 0.005°
γ	90°
Cell volume	1600.5 ± 0.8 Å³
Cell temperature	100.1 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	0.0356
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505493.cif
176435	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.	1505493.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505493.cif
45668	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505493 via cif-deposit CGI script.	1505493.cif