Crystallography Open Database

Information card for entry 4120387

4120386 << 4120387 >> 4120388

Preview

Coordinates	4120387.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cis-1, irradiated
Formula	C12 H Br2 F8 N2
Calculated formula	C12 Br2 F8 N2
SMILES	c1(c(c(/N=N/c2c(c(c(Br)c(c2F)F)F)F)c(c(c1Br)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	8.894 ± 0.018 Å
b	7.79 ± 0.016 Å
c	10.57 ± 0.02 Å
α	90°
β	109.553 ± 0.019°
γ	90°
Cell volume	690 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1293
Residual factor for significantly intense reflections	0.1169
Weighted residual factors for significantly intense reflections	0.2855
Weighted residual factors for all reflections included in the refinement	0.3035
Goodness-of-fit parameter for all reflections included in the refinement	1.287
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.	4120387.cif
106049	2014-03-14	cif/ Adding structures of 4120387 via cif-deposit CGI script.	4120387.cif