Crystallography Open Database

Information card for entry 2023246

2023245 << 2023246 >> 2023247

Preview

Coordinates	2023246.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,3-Dihydro-2<i>H</i>-benzimidazol-2-iminium 3-carboxy-4-hydroxybenzenesulfonate
Formula	C14 H13 N3 O6 S
Calculated formula	C14 H13 N3 O6 S
Title of publication	Synthesis, crystal structure, and Hirshfeld surface analysis of 1,3-dihydro-2H-benzimidazol-2-iminium 3-carboxy-4-hydroxybenzenesulfonate
Authors of publication	Mukhammadiev, Salmon; Rajabov, Sarvar; Tojiboev, Akmaljon; Ashurov, Jamshid; Murodov, Sardor; Daminova, Shahlo
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	10
a	21.03214 ± 0.00018 Å
b	8.61349 ± 0.00006 Å
c	16.69445 ± 0.00013 Å
α	90°
β	102.555 ± 0.0008°
γ	90°
Cell volume	2952.05 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294669 (current)	2024-09-07	cif/ Adding structures of 2023246 via cif-deposit CGI script.	2023246.cif