Crystallography Open Database

Information card for entry 1566816

Preview

Coordinates	1566816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 B N3
Calculated formula	C20 H16 B N3
SMILES	[BH2]1C(=Cc2c3[n]1nn(c3ccc2)c1ccccc1)c1ccccc1
Title of publication	Design and Synthesis of Stable Four-Coordinated Benzotriazole-Borane with Tunable Fluorescence Emission
Authors of publication	Tang, Qi; Shi, Xiaodong; Richardson, David; Wojtas, Lukasz; Shan, Chuan; He, Ying; Lan, Yu; Yuan, Teng; Ye, Xiaohan; Li, Shi-Jun; Zhao, Kai
Journal of publication	Chemical Science
Year of publication	2022
a	6.7975 ± 0.0002 Å
b	8.0452 ± 0.0002 Å
c	29.5872 ± 0.0007 Å
α	90°
β	95.797 ± 0.001°
γ	90°
Cell volume	1609.77 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0483
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
274562 (current)	2022-04-19	cif/ Adding structures of 1566807, 1566808, 1566809, 1566810, 1566811, 1566812, 1566813, 1566814, 1566815, 1566816, 1566817, 1566818 via cif-deposit CGI script.	1566816.cif