Crystallography Open Database

Information card for entry 1573938

Preview

Coordinates	1573938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 N2 O2 S2
Calculated formula	C34 H34 N2 O2 S2
Title of publication	Multiple effects of aromatic substituents on excited-state properties and singlet fission process in azaquinodimethane systems.
Authors of publication	Zhao, Zhenxiang; Wang, Senhao; Shi, Xiaomei; Fu, Hongbing; Wang, Long
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	13
Pages of publication	5565 - 5572
a	11.0327 ± 0.001 Å
b	12.2831 ± 0.0008 Å
c	24.7672 ± 0.0012 Å
α	77.396 ± 0.005°
β	89.959 ± 0.006°
γ	64.379 ± 0.008°
Cell volume	2936.6 ± 0.4 Å³
Cell temperature	149 ± 2 K
Ambient diffraction temperature	149 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1254
Residual factor for significantly intense reflections	0.0954
Weighted residual factors for significantly intense reflections	0.2811
Weighted residual factors for all reflections included in the refinement	0.3041
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298801 (current)	2025-04-05	cif/ Updating files of 1573937, 1573938 Original log message: Adding full bibliography for 1573937--1573938.cif.	1573938.cif
297770	2025-02-20	cif/ Adding structures of 1573937, 1573938 via cif-deposit CGI script.	1573938.cif