Crystallography Open Database

Information card for entry 7240633

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Structure parameters

Common name	2,3,6-trimethylpyridinium 2,3,5,6-tetrachlorophenolate
Chemical name	2,3,6-trimethylpyridinium 2,3,5,6-tetrachlorophenolate
Formula	C14 H13 Cl4 N O
Calculated formula	C14 H13 Cl4 N O
SMILES	[O-]c1c(c(cc(c1Cl)Cl)Cl)Cl.[nH+]1c(c(ccc1C)C)C
Title of publication	Structural diversity of hydrogen-bonded complexes comprising phenol-based and pyridine-based components: NLO properties, crystallographic and spectroscopic studies
Authors of publication	Bryndal, Iwona; Drozd, Marek; Lis, Tadeusz; Zaręba, Jan Kazimierz; Ratajczak, Henryk
Journal of publication	CrystEngComm
Year of publication	2020
a	7.673 ± 0.0018 Å
b	15.707 ± 0.003 Å
c	24.892 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3000 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0484
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240633.cif
252661	2020-06-05	cif/ Adding structures of 7240630, 7240631, 7240632, 7240633, 7240634 via cif-deposit CGI script.	7240633.cif