Crystallography Open Database

Information card for entry 1552512

Preview

Coordinates	1552512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H55 B Ge N2 S
Calculated formula	C55 H55 B Ge N2 S
SMILES	S1c2ccccc2B(c2c1cc(cc2)N1c2ccc(cc2[Ge](c2c1ccc(c2)C)(c1ccccc1)c1ccccc1)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C.CC#N
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	14.0919 ± 0.0002 Å
b	9.1097 ± 0.0001 Å
c	36.2632 ± 0.0006 Å
α	90°
β	100.447 ± 0.002°
γ	90°
Cell volume	4578.05 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0384
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1552512.cif