Crystallography Open Database

Information card for entry 7721073

Preview

Coordinates	7721073.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-benzhydryl-N?-methyl-imidazolylidene borane
Chemical name	(1-benzhydryl-3-methyl-1H-imidazol-3-ium-2-yl)trihydroborate
Formula	C17 H19 B N2
Calculated formula	C17 H19 B N2
Title of publication	Accessing chiral NHC-boranes by abstraction of C6F5 from the B(C6F5)4− weakly coordinating anion
Authors of publication	Niessen, Nicolas; Adjieufack, Abel Idrice; Tumanov, Nikolay; Wouters, Johan; Champagne, Benoît; Berionni, Guillaume; Bijouard, Kajetan
Journal of publication	Dalton Transactions
Year of publication	2026
a	10.0181 ± 0.0002 Å
b	8.9143 ± 0.0002 Å
c	17.1117 ± 0.0003 Å
α	90°
β	93.4888 ± 0.0006°
γ	90°
Cell volume	1525.32 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0465
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
306181 (current)	2026-06-03	cif/ Adding structures of 7721073, 7721074, 7721075, 7721076 via cif-deposit CGI script.	7721073.cif