Crystallography Open Database

Information card for entry 1571529

Preview

Coordinates	1571529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H49 N3 O4
Calculated formula	C50 H49 N3 O4
SMILES	O=C1N(C(=O)c2c3c1cc1n(c4ccc(N5c6ccccc6C(c6ccccc56)(C)C)cc4c1c3ccc2)CCCC)c1c(cc(cc1C)C)C.O(CC)C(=O)C
Title of publication	An unprecedented roll-off ratio in high-performing red TADF OLED emitters featuring 2,3-indole-annulated naphthalene imide and auxiliary donors.
Authors of publication	Grzelak, Magdalena; Kumar, Dharmendra; Kochman, Michał Andrzej; Morawiak, Maja; Wiosna-Sałyga, Gabriela; Kubas, Adam; Data, Przemysław; Lindner, Marcin
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	22
Pages of publication	8404 - 8413
a	16.6094 ± 0.0006 Å
b	9.5173 ± 0.0003 Å
c	27.5112 ± 0.0009 Å
α	90°
β	104.757 ± 0.002°
γ	90°
Cell volume	4205.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1167
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1741
Weighted residual factors for all reflections included in the refinement	0.2002
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
292867 (current)	2024-07-05	cif/ Updating files of 1571528, 1571529, 1571530, 1571531, 1571532 Original log message: Adding full bibliography for 1571528--1571532.cif.	1571529.cif
291460	2024-05-03	cif/ Adding structures of 1571528, 1571529, 1571530, 1571531, 1571532 via cif-deposit CGI script.	1571529.cif