Crystallography Open Database

Information card for entry 1513511

Preview

Coordinates	1513511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H10 F6 N2
Calculated formula	C18 H10 F6 N2
SMILES	N#Cc1ccc(cc1)[C@H]([C@@H](c1ccc(cc1)C#N)C(F)(F)F)C(F)(F)F.N#Cc1ccc(cc1)[C@@H]([C@H](c1ccc(cc1)C#N)C(F)(F)F)C(F)(F)F
Title of publication	AgF-mediated fluorinative homocoupling of gem-difluoroalkenes.
Authors of publication	Gao, Bing; Zhao, Yanchuan; Ni, Chuanfa; Hu, Jinbo
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	1
Pages of publication	102 - 105
a	7.6857 ± 0.0015 Å
b	15.248 ± 0.003 Å
c	28.403 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3328.6 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513511.cif
104663	2014-03-11	cif/ Adding structures of 1513511 via cif-deposit CGI script.	1513511.cif