Crystallography Open Database

Information card for entry 2019371

2019370 << 2019371 >> 2019372

Preview

Coordinates	2019371.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetrabutylammonium Tetrabutylborate
Formula	C32 H72 B N
Calculated formula	C32 H72 B N
SMILES	CCCC[B-](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
Title of publication	Comparative refinement of correct and incorrect structural models of tetrabutylammonium tetrabutylborate ‒ pitfalls arising from poor-quality data
Authors of publication	Stilinović, Vladimir; Kaitner, Branko
Journal of publication	Acta Crystallographica Section A Foundations of Crystallography
Year of publication	2010
Journal volume	66
Journal issue	4
Pages of publication	441 - 445
a	18.958 ± 0.005 Å
b	18.958 ± 0.005 Å
c	10.624 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3818 ± 2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.3277
Residual factor for significantly intense reflections	0.0807
Weighted residual factors for significantly intense reflections	0.1944
Weighted residual factors for all reflections included in the refinement	0.2554
Goodness-of-fit parameter for all reflections included in the refinement	0.744
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019371.cif
99304	2014-01-30	cif/ Adding structures of 2019370, 2019371 via cif-deposit CGI script.	2019371.cif