Crystallography Open Database

Information card for entry 4125842

Preview

Coordinates	4125842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H9 N5
Calculated formula	C9 H9 N5
SMILES	n1(nc(nc1)/N=N/c1ccccc1)C
Title of publication	Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design.
Authors of publication	Calbo, Joaquín; Weston, Claire E.; White, Andrew J. P.; Rzepa, Henry S.; Contreras-García, Julia; Fuchter, Matthew J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	3
Pages of publication	1261 - 1274
a	9.2667 ± 0.0006 Å
b	10.0686 ± 0.0005 Å
c	10.9395 ± 0.0007 Å
α	90°
β	111.348 ± 0.007°
γ	90°
Cell volume	950.65 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0559
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
193196 (current)	2017-03-04	cif/ Adding structures of 4125842, 4125843, 4125844 via cif-deposit CGI script.	4125842.cif