Crystallography Open Database

Information card for entry 1567895

Preview

Coordinates	1567895.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	iCzDBA
Chemical name	5,10-bis(4-(9H-carbazol-9-yl)-2,6-diisopropylphenyl)-5,10-diboranthrene
Formula	C60 H56 B2 N2
Calculated formula	C60 H56 B2 N2
SMILES	n1(c2c(cccc2)c2c1cccc2)c1cc(c(c(c1)C(C)C)B1c2c(B(c3c1cccc3)c1c(cc(n3c4ccccc4c4c3cccc4)cc1C(C)C)C(C)C)cccc2)C(C)C
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	27.7304 ± 0.0012 Å
b	9.0103 ± 0.0004 Å
c	18.61 ± 0.0008 Å
α	90°
β	98.171 ± 0.002°
γ	90°
Cell volume	4602.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0404
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1567895.cif
278931	2022-11-04	cif/ Adding structures of 1567894, 1567895, 1567896 via cif-deposit CGI script.	1567895.cif