Crystallography Open Database

Information card for entry 1546760

Preview

Coordinates	1546760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H53 B Li N O
Calculated formula	C29 H53 B Li N O
SMILES	C12C(CC(C)(C)N2[C]23C(C(C)C)=CC=C[C]=2(C(C)C)[Li]23([H][B]1(CC(C)(C)C)[H]2)[O]1CCCC1)(C)C
Title of publication	Nucleophilic Addition and Substitution at Coordinatively Saturated Boron by Facile 1,2-Hydrogen Shuttling onto a Carbene Donor
Authors of publication	Braunschweig, Holger; Auerhammer, Dominic; Arrowsmith, Merle; Dewhurst, Rian; JIMENEZ-HALLA, J. OSCAR C.; Kupfer, Thomas
Journal of publication	Chem. Sci.
Year of publication	2017
a	9.633 ± 0.002 Å
b	31.696 ± 0.007 Å
c	10.432 ± 0.002 Å
α	90°
β	115.215 ± 0.006°
γ	90°
Cell volume	2881.7 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.072
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
199537 (current)	2017-08-05	cif/ Adding structures of 1546756, 1546757, 1546758, 1546759, 1546760, 1546761 via cif-deposit CGI script.	1546760.cif