Crystallography Open Database

Information card for entry 3500030

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Structure parameters

Common name	Benzyltriethylammonium chloride
Chemical name	Benzenemethanaminium, N,N,N-triethyl-, chloride (1:1)
Formula	C13 H22 Cl N
Calculated formula	C13 H22 Cl N
SMILES	[N+](Cc1ccccc1)(CC)(CC)CC.[Cl-]
Title of publication	Benzyltriethylammonium chloride
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2016
a	7.9943 ± 0.0005 Å
b	12.4491 ± 0.0009 Å
c	12.9791 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1291.7 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
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.	3500030.cif 3500030.hkl
181860	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7.	3500030.cif 3500030.hkl
177181	2016-03-03	cif/ hkl/ Adding structures of 3500030 via cif-deposit CGI script.	3500030.cif 3500030.hkl