Crystallography Open Database

Information card for entry 1574109

Preview

Coordinates	1574109.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3MeCz-BO
Formula	C54 H38 B N O2
Calculated formula	C54 H38 B N O2
SMILES	O1c2c(cc(C)cc2)B2c3c(Oc4c2cc(C)cc4)cc(cc13)c1cccc2c1C1(c3ccccc23)c2cc(C)ccc2n2c3c1cc(C)cc3c1cc(C)ccc21
Title of publication	Enhancing Electroluminescence Performance of Ultra-Deep-Blue Through-Space Charge Transfer Emitters with CIEy ≈ 0.05 Via Methyl-modification
Authors of publication	Li, Quanwei; Zhao, Haisong; Zhao, Jinyang; Cao, Zhongxu; Yu, Chao; Yan, Shouke; Ren, Zhongjie
Journal of publication	Chemical Science
Year of publication	2025
a	8.8277 ± 0.0003 Å
b	27.8654 ± 0.0009 Å
c	31.786 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	7819 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1672
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
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
298359 (current)	2025-03-11	cif/ Adding structures of 1574108, 1574109, 1574110 via cif-deposit CGI script.	1574109.cif