Crystallography Open Database

Information card for entry 7061374

Preview

Coordinates	7061374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N3 O2
Calculated formula	C16 H19 N3 O2
SMILES	c1(c(cc(cc1OC)N)OC)/N=N/c1c(cccc1C)C
Title of publication	Structures, solvatochromism, protonation and photoswitching of tetra-(ortho)substituted azobenzenes bearing 3,5-dimethoxy groups
Authors of publication	Ramírez-Rave, Sandra; Flores-Alamo, Marcos; Yatsimirsky, Anatoly K.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	13
Pages of publication	5996 - 6008
a	16.8439 ± 0.0012 Å
b	8.1225 ± 0.0006 Å
c	29.795 ± 0.002 Å
α	90°
β	97.644 ± 0.007°
γ	90°
Cell volume	4040.2 ± 0.5 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
275024 (current)	2022-05-05	cif/ Updating files of 7061374, 7061375 Original log message: Adding full bibliography for 7061374--7061375.cif.	7061374.cif
273546	2022-03-09	cif/ Adding structures of 7061374, 7061375 via cif-deposit CGI script.	7061374.cif