Crystallography Open Database

Information card for entry 1546757

Preview

Coordinates	1546757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H44 B N
Calculated formula	C25 H44 B N
SMILES	C1(C(CC(C)(C)N1c1c(C(C)C)cccc1C(C)C)(C)C)=[BH2]CC(C)(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	15.483 ± 0.0017 Å
b	9.8194 ± 0.001 Å
c	16.6483 ± 0.0019 Å
α	90°
β	105.121 ± 0.004°
γ	90°
Cell volume	2443.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0762
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	1546757.cif