Crystallography Open Database

Information card for entry 4122381

Preview

Coordinates	4122381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N4
Calculated formula	C12 H14 N4
SMILES	N(=N\c1ccccc1)\c1c(n(nc1C)C)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	9.3288 ± 0.0005 Å
b	8.9949 ± 0.0004 Å
c	27.023 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2267.54 ± 0.19 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4122381.cif
123007	2014-09-06	cif/ Updating files of 4122380, 4122381 Original log message: Adding full bibliography for 4122380--4122381.cif.	4122381.cif
122066	2014-08-18	cif/ Adding structures of 4122380, 4122381 via cif-deposit CGI script.	4122381.cif