Crystallography Open Database

Information card for entry 1546455

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Structure parameters

Formula	C20 H30 B Cl2 N4 P
Calculated formula	C20 H30 B Cl2 N4 P
SMILES	[B](P(C(C)(C)C)C(C)(C)C)(=C1N(c2ccccc2N1C)C)(C#N)C#N.C(Cl)Cl
Title of publication	Completing the series of boron-nucleophilic cyanoborates: Boryl anions of type (NHC)−B(CN)2−
Authors of publication	Böser, Richard; Haufe, Lisa Cathrin; Freytag, Matthias; Jones, P. G.; Hörner, Gerald; René, Frank
Journal of publication	Chem. Sci.
Year of publication	2017
a	31.987 ± 0.002 Å
b	8.6554 ± 0.0006 Å
c	16.7007 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4623.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1546455.cif
198352	2017-07-04	cif/ Adding structures of 1546443, 1546444, 1546445, 1546446, 1546447, 1546448, 1546449, 1546450, 1546451, 1546452, 1546453, 1546454, 1546455, 1546456, 1546457 via cif-deposit CGI script.	1546455.cif