Crystallography Open Database

Information card for entry 1566810

Preview

Coordinates	1566810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 B N4 O
Calculated formula	C22 H17 B N4 O
SMILES	N#C[BH]1C(=Cc2c3[n]1nn(c3ccc2)c1ccccc1)c1ccc(cc1)OC
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	9.6949 ± 0.0001 Å
b	9.9989 ± 0.0001 Å
c	10.3454 ± 0.0002 Å
α	74.22 ± 0.0008°
β	68.3124 ± 0.0006°
γ	89.2819 ± 0.0007°
Cell volume	892.41 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1014
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.	1566810.cif