Crystallography Open Database

Information card for entry 1567500

Preview

Coordinates	1567500.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-(3,6-di-tert-butyl-9H-carbazol-9-yl)-2-(2,6-diisopropylphenyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula	C44 H46 N2 O2
Calculated formula	C44 H46 N2 O2
Title of publication	Tandem rigidification and π-extension as a key tool for the development of a narrow linewidth yellow hyperfluorescent OLED system
Authors of publication	Bartkowski, Krzysztof; Zimmermann Crocomo, Paola; Kochman, Michał Andrzej; Kumar, Dharmandra; Kubas, Adam; Data, Przemysław; Lindner, Marcin
Journal of publication	Chemical Science
Year of publication	2022
a	17.2674 ± 0.0006 Å
b	9.762 ± 0.0003 Å
c	22.2538 ± 0.0007 Å
α	90°
β	108.27 ± 0.003°
γ	90°
Cell volume	3562.1 ± 0.2 Å³
Cell temperature	99.95 ± 0.16 K
Ambient diffraction temperature	99.95 ± 0.16 K
Number of distinct elements	4
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	0.0942
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.1827
Weighted residual factors for all reflections included in the refinement	0.1932
Goodness-of-fit parameter for all reflections included in the refinement	1.0543
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
277310 (current)	2022-08-19	cif/ Adding structures of 1567498, 1567499, 1567500 via cif-deposit CGI script.	1567500.cif