Crystallography Open Database

Information card for entry 4120003

4120002 << 4120003 >> 4120004

Preview

Coordinates	4120003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Br2 N2 O4
Calculated formula	C16 H16 Br2 N2 O4
SMILES	Brc1cc(OC)c(N=Nc2c(OC)cc(Br)cc2OC)c(OC)c1
Title of publication	Photoswitching Azo Compounds in Vivo with Red Light
Authors of publication	Subhas Samanta; Andrew A. Beharry; Oleg Sadovski; Theresa M. McCormick; Amirhossein Babalhavaeji; Vince Tropepe; G. Andrew Woolley
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	9777 - 9784
a	12.2797 ± 0.0013 Å
b	16.1354 ± 0.0018 Å
c	8.5089 ± 0.001 Å
α	90°
β	90.149 ± 0.003°
γ	90°
Cell volume	1685.9 ± 0.3 Å³
Cell temperature	250 ± 1 K
Ambient diffraction temperature	250 ± 1 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	0.063
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4120003.html