Crystallography Open Database

Information card for entry 1506464

Preview

Coordinates	1506464.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	04255a
Formula	C36 H20 F16
Calculated formula	C36 H20 F16
SMILES	C1(C(C(C1/C=C/c1c(cc(F)cc1)C(F)(F)F)c1c(cc(F)cc1)C(F)(F)F)/C=C/c1c(cc(F)cc1)C(F)(F)F)c1c(cc(F)cc1)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	7.9641 ± 0.0008 Å
b	11.8791 ± 0.0012 Å
c	16.6095 ± 0.0017 Å
α	92.391 ± 0.002°
β	99.039 ± 0.002°
γ	94.984 ± 0.002°
Cell volume	1543.5 ± 0.3 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	0.0602
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	1506464.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506464.cif
50334	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506464 via cif-deposit CGI script.	1506464.cif