Crystallography Open Database

Information card for entry 2022933

2022932 << 2022933 >> 2022934

Preview

Coordinates	2022933.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Methyl-1<i>H</i>-imidazol-3-ium 3,5-dicarboxybenzoate
Formula	C13 H12 N2 O6
Calculated formula	C13 H12 N2 O6
Title of publication	Crystal structure of 2-methyl-1<i>H</i>-imidazol-3-ium 3,5-di-carb-oxy-benzoate.
Authors of publication	Baletska, Sofiia; Techert, Simone; Velazquez-Garcia, Jose de Jesus
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 11
Pages of publication	1088 - 1092
a	24.0655 ± 0.0018 Å
b	3.7704 ± 0.0003 Å
c	27.4258 ± 0.0019 Å
α	90°
β	99.481 ± 0.008°
γ	90°
Cell volume	2454.5 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
288145 (current)	2023-12-07	cif/ Updating files of 2022933 Original log message: Adding full bibliography for 2022933.cif.	2022933.cif
287194	2023-11-01	cif/ hkl/ Adding structures of 2022933 via cif-deposit CGI script.	2022933.cif