Crystallography Open Database

Information card for entry 1567058

Preview

Coordinates	1567058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 B Br N
Calculated formula	C23 H29 B Br N
SMILES	[B@@]1(c2ccccc2c2ccccc2[C@H](C1)CCCC)(Br)[N]#CC(C)(C)C.[B@]1(c2ccccc2c2ccccc2[C@@H](C1)CCCC)(Br)[N]#CC(C)(C)C
Title of publication	Alkene insertion reactivity of a o-carboranyl-substituted 9-borafluorene
Authors of publication	Bischof, Tobias; Guo, Xueying; Krummenacher, Ivo; Beßler, Lukas; Lin, Zhenyang; Finze, Maik; Braunschweig, Holger
Journal of publication	Chemical Science
Year of publication	2022
a	9.1163 ± 0.0002 Å
b	9.2445 ± 0.0002 Å
c	14.8961 ± 0.0002 Å
α	92.922 ± 0.001°
β	107.409 ± 0.001°
γ	114.918 ± 0.002°
Cell volume	1063.39 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0278
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275750 (current)	2022-06-03	cif/ Adding structures of 1567050, 1567051, 1567052, 1567053, 1567054, 1567055, 1567056, 1567057, 1567058, 1567059, 1567060, 1567061, 1567062 via cif-deposit CGI script.	1567058.cif