Crystallography Open Database

Information card for entry 1546759

Preview

Coordinates	1546759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H63 B Li N O3
Calculated formula	C40 H63 B Li N O3
SMILES	N1(C(C(CC1(C)C)(C)C)[BH2]C#Cc1ccccc1)c1c(C(C)C)cccc1C(C)C.[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
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	17.9286 ± 0.0009 Å
b	17.5371 ± 0.0009 Å
c	24.5618 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	7722.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0818
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1546759.cif