Crystallography Open Database

Information card for entry 8103293

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Coordinates	8103293.cif

Structure parameters

Common name	triethylamine benzoate salt
Formula	C13 H21 N O4
Calculated formula	C13 H21 N O4
SMILES	C(=O)(c1cc(cc(c1)O)O)[O-].C(C)[NH+](CC)CC
Title of publication	Crystal structure of triethylammonium 3,5-dihydroxybenzoate, [C6H16N][C7H5O4]
Authors of publication	Mijit Alimjan; Jin-Ling Li; Zi-Wei Gao; Xiao-Li Ding
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	1
Pages of publication	39
a	13.9041 ± 0.0016 Å
b	14.221 ± 0.002 Å
c	14.6213 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2891.1 ± 0.6 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103293.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8103293.cif
52258	2012-04-09	../uploads/cif-deposit/cod/cif Adding structures of 8103293 via cif-deposit CGI script.	8103293.cif