Crystallography Open Database

Information card for entry 4114506

Preview

Coordinates	4114506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H50 B2 Br2 F14 O6
Calculated formula	C38 H50 B2 Br2 F14 O6
SMILES	[B](F)(F)(F)[F-].c1(ccc(cc1)C(F)(F)F)[Br+]C#CC(C)(C)C.O1CCOCCOCCOCCOCCOCC1.[B](F)(F)(F)[F-].c1(ccc(cc1)C(F)(F)F)[Br+]C#CC(C)(C)C
Title of publication	Synthesis, Structure, and Reaction of 1-Alkynyl(aryl)-λ3-bromanes
Authors of publication	Masahito Ochiai; Yoshio Nishi; Satoru Goto; Motoo Shiro; Hermann J. Frohn
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	15304 - 15305
a	10.295 ± 0.009 Å
b	17.76 ± 0.01 Å
c	12.43 ± 0.01 Å
α	90°
β	92.31 ± 0.03°
γ	90°
Cell volume	2271 ± 3 Å³
Cell temperature	93.2 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	0.0479
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114506.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114506.cif
67834	2012-10-05	cif/ Adding structures of 4114506 via cif-deposit CGI script.	4114506.cif