Crystallography Open Database

Information card for entry 1566114

Preview

Coordinates	1566114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H41 N
Calculated formula	C45 H41 N
SMILES	n12c3c(cc(cc3)c3c(cc(cc3C)C)C)c3c1c(cc(c3)c1c(cc(cc1C)C)C)c1c2ccc(c1)c1c(cc(cc1C)C)C
Title of publication	Diindolocarbazole - achieving multiresonant thermally activated delayed fluorescence without the need for acceptor units.
Authors of publication	Hall, David; Stavrou, Kleitos; Duda, Eimantas; Danos, Andrew; Bagnich, Sergey; Warriner, Stuart; Slawin, Alexandra M. Z.; Beljonne, David; Köhler, Anna; Monkman, Andrew; Olivier, Yoann; Zysman-Colman, Eli
Journal of publication	Materials horizons
Year of publication	2022
Journal volume	9
Journal issue	3
Pages of publication	1068 - 1080
a	8.24799 ± 0.00012 Å
b	14.1901 ± 0.00018 Å
c	28.3417 ± 0.0004 Å
α	90°
β	90.5962 ± 0.0013°
γ	90°
Cell volume	3316.93 ± 0.08 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
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	0.0463
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
275078 (current)	2022-05-05	cif/ Updating files of 1566113, 1566114 Original log message: Adding full bibliography for 1566113--1566114.cif.	1566114.cif
272217	2022-01-25	cif/ Adding structures of 1566113, 1566114 via cif-deposit CGI script.	1566114.cif