Crystallography Open Database

Information card for entry 1573937

Preview

Coordinates	1573937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H38 N2 O2
Calculated formula	C38 H38 N2 O2
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	13.536 ± 0.0012 Å
b	5.5532 ± 0.0005 Å
c	21.084 ± 0.002 Å
α	90°
β	92.725 ± 0.009°
γ	90°
Cell volume	1583.1 ± 0.3 Å³
Cell temperature	302.11 ± 0.1 K
Ambient diffraction temperature	302.11 ± 0.1 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	0.1386
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.222
Weighted residual factors for all reflections included in the refinement	0.2706
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1573937.cif
297770	2025-02-20	cif/ Adding structures of 1573937, 1573938 via cif-deposit CGI script.	1573937.cif