Crystallography Open Database

Information card for entry 1506462

Preview

Coordinates	1506462.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	04236c
Formula	C40 H20 F24
Calculated formula	C40 H20 F24
SMILES	C1(C(C(C1/C=C/c1c(cc(cc1)C(F)(F)F)C(F)(F)F)c1c(cc(cc1)C(F)(F)F)C(F)(F)F)/C=C/c1c(cc(cc1)C(F)(F)F)C(F)(F)F)c1c(cc(cc1)C(F)(F)F)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	8.1348 ± 0.001 Å
b	13.1474 ± 0.0017 Å
c	20.118 ± 0.003 Å
α	101.643 ± 0.002°
β	99.396 ± 0.002°
γ	98.559 ± 0.002°
Cell volume	2042 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.066
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1464
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	Yes
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.	1506462.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506462.cif
50332	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506462 via cif-deposit CGI script.	1506462.cif