Crystallography Open Database

Information card for entry 3500081

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Structure parameters

Common name	tetrabutylammonium bromide
Formula	C16 H36 Br N
Calculated formula	C16 H36 Br N
SMILES	[Br-].[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Tetrabutylammonium Bromide
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2019
a	13.9825 ± 0.0003 Å
b	13.8659 ± 0.0003 Å
c	20.0516 ± 0.0004 Å
α	90°
β	110.348 ± 0.001°
γ	90°
Cell volume	3645.01 ± 0.13 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500081.cif 3500081.hkl
245319	2019-12-18	cif/ hkl/ Updating files of 3500081 Original log message: Added Title/Name	3500081.cif 3500081.hkl
245264	2019-12-17	cif/ hkl/ Adding structures of 3500081 via cif-deposit CGI script.	3500081.cif 3500081.hkl