Crystallography Open Database

Information card for entry 3500099

Preview

Coordinates	3500099.cif
External links	PubChem

Structure parameters

Common name	tetraoctadecylammonium bromide
Chemical name	tetraoctadecylazanium bromide
Formula	C72 H148 Br N
Calculated formula	C72 H148 Br N
SMILES	[Br-].[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
Title of publication	tetraoctadecylammonium bromide
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2020
a	9.2166 ± 0.0007 Å
b	9.386 ± 0.0008 Å
c	40.8259 ± 0.0005 Å
α	84.677 ± 0.005°
β	86.411 ± 0.004°
γ	89.304 ± 0.004°
Cell volume	3509.5 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1057
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.2288
Weighted residual factors for all reflections included in the refinement	0.2443
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
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.	3500099.cif
247191	2020-01-24	cif/ Adding structures of 3500099 via cif-deposit CGI script.	3500099.cif