Crystallography Open Database

Information card for entry 4517158

Preview

Coordinates	4517158.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BP-CDTC
Chemical name	Phenyl(4-(3,3'',6,6''-tetra-tert-butyl-9'H-[9,3':6',9''-tercarbazol]-9'-yl)phenyl)methanone
Formula	C65 H63 N3 O
Calculated formula	C65 H63 N3 O
SMILES	n1(c2ccc(n3c4c(c5cc(ccc35)C(C)(C)C)cc(cc4)C(C)(C)C)cc2c2c1ccc(n1c3c(c4cc(ccc14)C(C)(C)C)cc(cc3)C(C)(C)C)c2)c1ccc(cc1)C(=O)c1ccccc1
Title of publication	Achieving Enhanced Thermally Activated Delayed Fluorescence Rates and Shortened Exciton Lifetimes by Constructing Intramolecular Hydrogen Bonding Channels.
Authors of publication	Wang, Liangying; Cai, Xinyi; Li, BinBin; Li, Mengke; Wang, Zhiheng; Gan, Lin; Qiao, Zhenyang; Xie, Wentao; Liang, Qiumin; Zheng, Nan; Liu, Kunkun; Su, Shi-Jian
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
a	11.8211 ± 0.0005 Å
b	11.4458 ± 0.0005 Å
c	38.5705 ± 0.0016 Å
α	90°
β	93.243 ± 0.004°
γ	90°
Cell volume	5210.3 ± 0.4 Å³
Cell temperature	102.5 ± 1 K
Ambient diffraction temperature	102.5 ± 1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1101
Residual factor for significantly intense reflections	0.097
Weighted residual factors for significantly intense reflections	0.2511
Weighted residual factors for all reflections included in the refinement	0.2657
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
244857 (current)	2019-12-03	cif/ Adding structures of 4517158 via cif-deposit CGI script.	4517158.cif