Crystallography Open Database

Information card for entry 1566818

Preview

Coordinates	1566818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 B2 N8 O2
Calculated formula	C34 H30 B2 N8 O2
SMILES	[B@@H]1(C#N)[C@@]2([C@H](c3c4[n]1nn(c4ccc3)CCO)[C@]1([B@H](C#N)[n]3c4c([C@@H]21)cccc4n(n3)CCO)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	15.0807 ± 0.0002 Å
b	9.7071 ± 0.0001 Å
c	19.4956 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2853.96 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1566818.cif