Crystallography Open Database

Information card for entry 1566811

Preview

Coordinates	1566811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 B N4
Calculated formula	C15 H11 B N4
SMILES	N#C[BH]1C=Cc2c3[n]1nn(c3ccc2)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	15.4138 ± 0.0004 Å
b	5.2751 ± 0.0001 Å
c	15.4456 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1255.87 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	1566811.cif