Crystallography Open Database

Information card for entry 1514670

Preview

Coordinates	1514670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H20 F6 O2
Calculated formula	C32 H20 F6 O2
SMILES	C1(=C2C(=C(c3cc(ccc23)C(F)(F)F)c2ccc(cc2)OC)c2c1cc(cc2)OC)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	17.55 ± 0.005 Å
b	7.302 ± 0.0018 Å
c	18.848 ± 0.005 Å
α	90°
β	94.759 ± 0.005°
γ	90°
Cell volume	2407 ± 1.1 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1171
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1803
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	1514670.cif
110218	2014-04-18	cif/ Adding structures of 1514666, 1514667, 1514668, 1514669, 1514670, 1514671, 1514672 via cif-deposit CGI script.	1514670.cif