Crystallography Open Database

Information card for entry 8105202

Preview

Coordinates	8105202.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-carboxyl-4-Nitroimidazol
Formula	C4 H5 N3 O5
Calculated formula	C4 H5 N3 O5
Title of publication	The crystal structure of 2-carboxyl-4-nitroimidazole monohydrate, C4H5N3O5
Authors of publication	Wan, Changyuan; Yuan, Jun; Wang, Yong; Qiao, Yanan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	2
Pages of publication	271 - 272
a	6.3017 ± 0.0007 Å
b	6.9235 ± 0.0007 Å
c	8.2333 ± 0.0008 Å
α	100.604 ± 0.003°
β	90.862 ± 0.004°
γ	108.102 ± 0.004°
Cell volume	334.6 ± 0.06 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 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	0.1135
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/8105202.html