Crystallography Open Database

Information card for entry 1506463

Preview

Coordinates	1506463.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	04237b
Formula	C20 H10 F12
Calculated formula	C20 H10 F12
SMILES	FC(F)(F)c1c(/C=C/C=C/c2c(cc(cc2)C(F)(F)F)C(F)(F)F)ccc(c1)C(F)(F)F
Title of publication	Trifluoromethyl groups in crystal design of 1,4-diphenyl-1,3-butadienes for topochemical [2 + 2] photodimerization.
Authors of publication	Liu, Jin; Wendt, Natalie L.; Boarman, Kelly J.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	6
Pages of publication	1007 - 1010
a	4.8166 ± 0.0012 Å
b	11.259 ± 0.003 Å
c	16.773 ± 0.004 Å
α	90°
β	94.405 ± 0.004°
γ	90°
Cell volume	906.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 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.	1506463.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506463.cif
50333	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506463 via cif-deposit CGI script.	1506463.cif