Crystallography Open Database

Information card for entry 2023529

2023528 << 2023529 >> 2023530

Preview

Coordinates	2023529.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-[2-(2-Chloroethoxy)ethyl]-2-methyl-4-nitro-1<i>H</i>-imidazole
Formula	C8 H12 Cl N3 O3
Calculated formula	C8 H12 Cl N3 O3
Title of publication	Crystal structure and Hirshfeld surface analysis of 1-[2-(2-chloroethoxy)ethyl]-2-methyl-4-nitro-1H-imidazole
Authors of publication	Mohan Kumar, Thaluru M.; Bhavya, Papegowda; Bhaskar, Besagarahally L.; Shankara Prasad, Holehundi J.; Yathirajan, Hemmige S.; Parkin, Sean
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	7
a	8.581 ± 0.0004 Å
b	11.1448 ± 0.0007 Å
c	11.5757 ± 0.0005 Å
α	98.662 ± 0.002°
β	93.164 ± 0.002°
γ	103.444 ± 0.002°
Cell volume	1059.71 ± 0.1 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
300216 (current)	2025-06-26	cif/ Adding structures of 2023529 via cif-deposit CGI script.	2023529.cif