Crystallography Open Database

Information card for entry 8105682

Preview

Coordinates	8105682.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-amino-(2,4-dioxopent-3-yl)-4,5-dihydro-1,2,4-triazinium nitrate
Formula	C8 H13 N5 O5
Calculated formula	C8 H13 N5 O5
SMILES	N1N=CC([NH+]=C1N)C(C(=O)C)C(=O)C.N(=O)(=O)[O-]
Title of publication	The crystal structure of 3-amino-(2,4-dioxopent-3-yl)-4,5-dihydro-1,2,4-triazinium nitrate, C8H13N5O5
Authors of publication	Kloda, Matouš; Matulková, Irena; Císařová, Ivana; Němec, Ivan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	3
Pages of publication	461 - 463
a	9.1462 ± 0.0004 Å
b	9.9732 ± 0.0005 Å
c	13.5252 ± 0.0006 Å
α	90.098 ± 0.002°
β	91.031 ± 0.002°
γ	109.874 ± 0.002°
Cell volume	1160.02 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0475
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1015
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276758 (current)	2022-07-11	cif/ Adding structures of 8105682 via cif-deposit CGI script.	8105682.cif