Crystallography Open Database

Information card for entry 3500079

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Coordinates	3500079.cif
External links	PubChem

Structure parameters

Common name	tetradecylammonium bromide
Formula	C40 H84 Br N
Calculated formula	C40 H84 Br N
SMILES	[Br-].[N+](CCCCCCCCCC)(CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC
Title of publication	Tetradecylammonium Bromide
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2019
a	13.5933 ± 0.0007 Å
b	13.7213 ± 0.0007 Å
c	44.838 ± 0.002 Å
α	90°
β	90.119 ± 0.002°
γ	90°
Cell volume	8363.1 ± 0.7 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	0.0332
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
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
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.	3500079.cif
287889	2023-11-30	cif/ Corrected the '_chemical_name_common' data name in entries 3500079, 4313665, 7056232, 7702839.	3500079.cif
245317	2019-12-18	cif/ Updating files of 3500079 Original log message: Name/Title Added	3500079.cif
245262	2019-12-17	cif/ Adding structures of 3500079 via cif-deposit CGI script.	3500079.cif