Crystallography Open Database

Information card for entry 1575831

Preview

Coordinates	1575831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 N4 O2
Calculated formula	C10 H12 N4 O2
Title of publication	Azobisheteroarene photoswitches based on isoxazoles and pyrazoles: tunable photostationary states, slow thermal relaxation and sensitization under confinement
Authors of publication	Seyfried, Maximilian D.; Gemen, Julius; Wyszynski, Leonard; Giard, Carl; Daniliuc, Constantin Gabriel; Schönhoff, Monika; Doltsinis, Nikos; Glorius, Frank; Ravoo, Bart Jan
Journal of publication	Chemical Science
Year of publication	2025
a	4.1319 ± 0.0002 Å
b	15.3888 ± 0.0007 Å
c	8.5819 ± 0.0004 Å
α	90°
β	101.967 ± 0.002°
γ	90°
Cell volume	533.82 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
302184 (current)	2025-09-19	cif/ Adding structures of 1575831, 1575832 via cif-deposit CGI script.	1575831.cif