Crystallography Open Database

Information card for entry 1567894

Preview

Coordinates	1567894.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CzDBA
Chemical name	9,10-bis(4-(9H-carbazol-9-yl)-2,6-dimethylphenyl)-9,10-diboraanthracene
Formula	C52 H40 B2 N2
Calculated formula	C52 H40 B2 N2
Title of publication	Substituent engineering of the diboron molecular architecture for a nondoped and ultrathin emitting layer.
Authors of publication	Wu, Tien-Lin; Lei, Jian; Hsieh, Chia-Min; Chen, Yi-Kuan; Huang, Pei-Yun; Lai, Po-Ting; Chou, Tsu-Yu; Lin, Wei-Chen; Chen, Wei; Yu, Chi-Hua; Hsu, Liang-Yan; Lin, Hao-Wu; Cheng, Chien-Hong
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	44
Pages of publication	12996 - 13005
a	26.1224 ± 0.0008 Å
b	8.3077 ± 0.0003 Å
c	18.9832 ± 0.0006 Å
α	90°
β	106.476 ± 0.002°
γ	90°
Cell volume	3950.5 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1639
Weighted residual factors for all reflections included in the refinement	0.1786
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
280166 (current)	2023-01-06	cif/ Updating files of 1567894, 1567895, 1567896 Original log message: Adding full bibliography for 1567894--1567896.cif.	1567894.cif
278931	2022-11-04	cif/ Adding structures of 1567894, 1567895, 1567896 via cif-deposit CGI script.	1567894.cif