Crystallography Open Database

Information card for entry 4120385

4120384 << 4120385 >> 4120386

Preview

Coordinates	4120385.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans-1
Chemical name	trans-dibromooctafluoroazobenzene
Formula	C12 Br2 F8 N2
Calculated formula	C12 Br2 F8 N2
SMILES	c1(c(c(F)c(c(c1F)F)/N=N/c1c(c(c(c(c1F)F)Br)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	10.2501 ± 0.0016 Å
b	7.6361 ± 0.0012 Å
c	8.7415 ± 0.0014 Å
α	90°
β	108.01 ± 0.002°
γ	90°
Cell volume	650.68 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0191
Residual factor for significantly intense reflections	0.0175
Weighted residual factors for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.0462
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	4120385.cif
106047	2014-03-14	cif/ Adding structures of 4120385 via cif-deposit CGI script.	4120385.cif