Crystallography Open Database

Information card for entry 1566072

Preview

Coordinates	1566072.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BN3
Formula	C52 H54 B Cl2 N3
Calculated formula	C52 H54 B Cl2 N3
SMILES	c12[n]3[B]4(N5c6c1cc(cc6c1c5c(c5c6N4c4c(c3ccc2)cc(cc4c6cc(c5)C(C)(C)C)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1.ClCCl
Title of publication	Multi-resonant thermally activated delayed fluorescence emitters based on tetracoordinate boron-containing PAHs: colour tuning based on the nature of chelates
Authors of publication	Meng, Guoyun; Liu, Lijie; He, Zhechang; Hall, David; Wang, Xiang; Peng, Tai; Yin, Xiaodong; Chen, Pangkuan; Beljonne, David; Olivier, Yoann; Zysman-Colman, Eli; Wang, Nan; Wang, Suning
Journal of publication	Chemical Science
Year of publication	2022
a	11.2074 ± 0.0008 Å
b	13.1456 ± 0.0009 Å
c	15.4247 ± 0.0012 Å
α	72.412 ± 0.003°
β	80.497 ± 0.003°
γ	85.153 ± 0.003°
Cell volume	2135.1 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
276143 (current)	2022-06-22	cif/1 Fixing Z values and formulae	1566072.cif
272164	2022-01-21	cif/ Adding structures of 1566071, 1566072 via cif-deposit CGI script.	1566072.cif