Crystallography Open Database

Information card for entry 1553089

Preview

Coordinates	1553089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H21 B Cl2 N2
Calculated formula	C13 H21 B Cl2 N2
SMILES	ClC1N(C(N(C)C=1Cl)=[BH]1C2CCCC1CCC2)C
Title of publication	A family of N-heterocyclic carbene-stabilized borenium ions for metal-free imine hydrogenation catalysis.
Authors of publication	Farrell, Jeffrey M.; Posaratnanathan, Roy T.; Stephan, Douglas W.
Journal of publication	Chemical science
Year of publication	2015
Journal volume	6
Journal issue	3
Pages of publication	2010 - 2015
a	8.8877 ± 0.0003 Å
b	14.4614 ± 0.0005 Å
c	10.8854 ± 0.0004 Å
α	90°
β	91.815 ± 0.002°
γ	90°
Cell volume	1398.38 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
233278 (current)	2019-11-23	cif/ Adding structures of 1553083, 1553084, 1553085, 1553086, 1553087, 1553088, 1553089, 1553090, 1553091 via cif-deposit CGI script.	1553089.cif