Crystallography Open Database

Information card for entry 4120382

4120381 << 4120382 >> 4120383

Preview

Coordinates	4120382.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cis-1
Chemical name	cis-dibromooctafluoroazobenzene polymorph 1
Formula	C12 Br2 F8 N2
Calculated formula	C12 Br2 F8 N2
SMILES	Fc1c(Br)c(c(c(c1F)/N=N/c1c(c(c(c(c1F)F)Br)F)F)F)F
Title of publication	Shaping Crystals with Light: Crystal-to-Crystal Isomerization and Photomechanical Effect in Fluorinated Azobenzenes
Authors of publication	Oleksandr S. Bushuyev; Anna Tomberg; Tomislav Friščić; Christopher J. Barrett
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	12556 - 12559
a	23.402 ± 0.002 Å
b	5.3155 ± 0.0005 Å
c	11.6756 ± 0.001 Å
α	90°
β	110.802 ± 0.001°
γ	90°
Cell volume	1357.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0216
Residual factor for significantly intense reflections	0.02
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
178980 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/03.	4120382.cif
106044	2014-03-14	cif/ Adding structures of 4120382 via cif-deposit CGI script.	4120382.cif