Crystallography Open Database

Information card for entry 1552511

Preview

Coordinates	1552511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H58 B N O2 S Si
Calculated formula	C57 H58 B N O2 S Si
SMILES	B1(c2c(cccc2)Sc2cc(N3c4ccc(cc4[Si]4(c5c3ccc(C)c5)c3ccccc3c3ccccc43)C)ccc12)c1c(cc(C(C)C)cc1C(C)C)C(C)C.CCOC(=O)C
Title of publication	Blue thermally activated delayed fluorescence emitters incorporating acridan analogues with heavy group 14 elements for high-efficiency doped and non-doped OLEDs
Authors of publication	Matsuo, Kyohei; Yasuda, Takuma
Journal of publication	Chemical Science
Year of publication	2019
a	18.066 ± 0.0003 Å
b	13.8091 ± 0.0003 Å
c	19.3607 ± 0.0003 Å
α	90°
β	99.953 ± 0.002°
γ	90°
Cell volume	4757.32 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0739
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1701
Weighted residual factors for all reflections included in the refinement	0.1803
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
220519 (current)	2019-10-30	cif/ Adding structures of 1552509, 1552510, 1552511, 1552512 via cif-deposit CGI script.	1552511.cif