Crystallography Open Database

Information card for entry 1514667

Preview

Coordinates	1514667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H14 F12
Calculated formula	C32 H14 F12
SMILES	c12C3C(c4c(C=3c3ccc(cc3)C(F)(F)F)cc(cc4)C(F)(F)F)=C(c2cc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
Title of publication	C‒H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2‒AgOTf‒o-chloranil
Authors of publication	Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	6
Pages of publication	2369
a	8.283 ± 0.009 Å
b	12.769 ± 0.018 Å
c	13.17 ± 0.02 Å
α	80.39 ± 0.09°
β	77.65 ± 0.11°
γ	71.77 ± 0.1°
Cell volume	1285 ± 3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.176
Residual factor for significantly intense reflections	0.1086
Weighted residual factors for significantly intense reflections	0.2672
Weighted residual factors for all reflections included in the refinement	0.3426
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
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.	1514667.cif
110218	2014-04-18	cif/ Adding structures of 1514666, 1514667, 1514668, 1514669, 1514670, 1514671, 1514672 via cif-deposit CGI script.	1514667.cif