Crystallography Open Database

Information card for entry 1546761

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Structure parameters

Formula	C25 H39 B N2
Calculated formula	C25 H39 B N2
SMILES	N1(C(C(CC1(C)C)(C)C)[BH2][n]1ccccc1)c1c(C(C)C)cccc1C(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	15.5756 ± 0.001 Å
b	16.3913 ± 0.001 Å
c	18.0729 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4614.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0887
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546761.cif
199537	2017-08-05	cif/ Adding structures of 1546756, 1546757, 1546758, 1546759, 1546760, 1546761 via cif-deposit CGI script.	1546761.cif