Crystallography Open Database

Information card for entry 1571718

Preview

Coordinates	1571718.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TTABN
Formula	C96 H84 B2 N6
Calculated formula	C96 H84 B2 N6
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	14.7232 ± 0.0002 Å
b	9.8889 ± 0.0001 Å
c	51.6585 ± 0.0006 Å
α	90°
β	94.723 ± 0.001°
γ	90°
Cell volume	7495.74 ± 0.15 Å³
Cell temperature	99.98 ± 0.12 K
Ambient diffraction temperature	99.98 ± 0.12 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	0.0629
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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.	1571718.cif
292040	2024-05-26	cif/ Adding structures of 1571718, 1571719 via cif-deposit CGI script.	1571718.cif