Crystallography Open Database

Information card for entry 7721075

Preview

Coordinates	7721075.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans-(4-phenyl-B-perfluorophenyl)-1-N-methyl-4-phenyl-5,10-B-dihydrobenzo-imidazolylidene hydrido-perfluorophenylborane
Chemical name	trans-(4-phenyl-B-perfluorophenyl)-1-N-methyl-4-phenyl-5,10-B-dihydrobenzo-imidazolylidene hydrido-perfluorophenylborane
Formula	C23 H16 B F5 N2
Calculated formula	C23 H16 B F5 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	21.091 ± 0.0009 Å
b	5.8372 ± 0.0002 Å
c	15.3641 ± 0.0006 Å
α	90°
β	90.2294 ± 0.0019°
γ	90°
Cell volume	1891.5 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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