Crystallography Open Database

Information card for entry 1571719

Preview

Coordinates	1571719.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TAzBN
Formula	C48 H36 B N3
Calculated formula	C48 H36 B N3
SMILES	B12c3c(N4c5c2cccc5CCc2ccccc42)cc(cc3N2c3ccccc3CCc3c2c1ccc3)N1c2ccccc2CCc2ccccc12
Title of publication	Elevating the upconversion performance of a multiple resonance thermally activated delayed fluorescence emitter via an embedded azepine approach
Authors of publication	Chen, Yi-Kuan; Lei, Jian; Wu, Tien-Lin
Journal of publication	Chemical Science
Year of publication	2024
Journal volume	15
Journal issue	26
Pages of publication	10146 - 10154
a	20.7278 ± 0.00013 Å
b	13.75053 ± 0.00009 Å
c	25.09061 ± 0.00016 Å
α	90°
β	90°
γ	90°
Cell volume	7151.28 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0454
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
292879 (current)	2024-07-05	cif/ Updating files of 1571718, 1571719 Original log message: Adding full bibliography for 1571718--1571719.cif.	1571719.cif
292040	2024-05-26	cif/ Adding structures of 1571718, 1571719 via cif-deposit CGI script.	1571719.cif