Crystallography Open Database

Information card for entry 4120383

4120382 << 4120383 >> 4120384

Preview

Coordinates	4120383.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cis-1a
Chemical name	cis-dibromooctafluoroazobenzene, polymorph 2
Formula	C12 Br2 F8 N2
Calculated formula	C12 Br2 F8 N2
SMILES	c1(c(c(c(c(c1F)F)/N=N\c1c(c(c(c(c1F)F)Br)F)F)F)F)Br
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	13.707 ± 0.003 Å
b	5.597 ± 0.0011 Å
c	18.138 ± 0.003 Å
α	90°
β	103.254 ± 0.002°
γ	90°
Cell volume	1354.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.021
Residual factor for significantly intense reflections	0.0183
Weighted residual factors for significantly intense reflections	0.0445
Weighted residual factors for all reflections included in the refinement	0.0455
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	4120383.cif
106045	2014-03-14	cif/ Adding structures of 4120383 via cif-deposit CGI script.	4120383.cif