Crystallography Open Database

Information card for entry 2023530

2023529 << 2023530 >> 2023531

Preview

Coordinates	2023530.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tris(2-methyl-1<i>H</i>-imidazol-3-ium) benzene-1,3,5-tricarboxylate
Formula	C21 H24 N6 O6
Calculated formula	C21 H24 N6 O6
Title of publication	Crystal structure of tris(2-methyl-1H-imidazol-3-ium) benzene-1,3,5-tricarboxylate
Authors of publication	Łukaszczyk, Weronika; Lohse, Allegra; Leibing, Julia; Yildizbas, Sudem; Rizvanovic, Irwana; Techert, Simone; Velazquez-Garcia, Jose de Jesus
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	7
a	8.8634 ± 0.0005 Å
b	10.3453 ± 0.0007 Å
c	11.6777 ± 0.0007 Å
α	74.199 ± 0.004°
β	79.749 ± 0.004°
γ	87.58 ± 0.004°
Cell volume	1013.85 ± 0.11 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.0521
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
300217 (current)	2025-06-26	cif/ Adding structures of 2023530 via cif-deposit CGI script.	2023530.cif