Crystallography Open Database

Information card for entry 1566807

Preview

Coordinates	1566807.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	a
Formula	C10 H9 B N2
Calculated formula	C10 H9 B N2
SMILES	N#C[BH2][n]1cccc2c1cccc2
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	8.8712 ± 0.0002 Å
b	11.4894 ± 0.0003 Å
c	9.7181 ± 0.0002 Å
α	90°
β	114.973 ± 0.0007°
γ	90°
Cell volume	897.91 ± 0.04 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	0.0336
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	1566807.cif