Crystallography Open Database

Information card for entry 4122380

Preview

Coordinates	4122380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 N4
Calculated formula	C10 H10 N4
SMILES	N(=N\c1ccccc1)\c1cn(nc1)C
Title of publication	Arylazopyrazoles: Azoheteroarene Photoswitches Offering Quantitative Isomerization and Long Thermal Half-Lives.
Authors of publication	Weston, Claire E.; Richardson, Robert D.; Haycock, Peter R.; White, Andrew J. P.; Fuchter, Matthew J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	34
Pages of publication	11878
a	11.2431 ± 0.0007 Å
b	10.1867 ± 0.0006 Å
c	8.9687 ± 0.0006 Å
α	90°
β	104.512 ± 0.007°
γ	90°
Cell volume	994.41 ± 0.11 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
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	0.0613
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
179025 (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 4/12/23.	4122380.cif
123007	2014-09-06	cif/ Updating files of 4122380, 4122381 Original log message: Adding full bibliography for 4122380--4122381.cif.	4122380.cif
122066	2014-08-18	cif/ Adding structures of 4122380, 4122381 via cif-deposit CGI script.	4122380.cif