Crystallography Open Database

Information card for entry 2238790

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Structure parameters

Common name	Tetra-n-butylammonium cyanotrihydroborate
Chemical name	<i>N</i>,<i>N</i>,<i>N</i>-Tributylbutan-1-aminium (<i>T</i>-4)-(cyano-κ<i>C</i>)trihydroborate
Formula	C17 H39 B N2
Calculated formula	C17 H39 B N2
SMILES	[N+](CCCC)(CCCC)(CCCC)CCCC.N#C[BH3]
Title of publication	<i>N</i>,<i>N</i>,<i>N</i>-Tributylbutan-1-aminium (<i>T</i>-4)-(cyano-κ<i>C</i>)trihydroborate
Authors of publication	Maris, Thierry
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1713
a	7.8312 ± 0.0005 Å
b	13.9334 ± 0.0009 Å
c	9.6313 ± 0.0006 Å
α	90°
β	112.269 ± 0.002°
γ	90°
Cell volume	972.54 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238790.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238790.cif
91206	2013-12-09	cif/ Adding structures of 2238790 via cif-deposit CGI script.	2238790.cif