Crystallography Open Database

Information card for entry 2108920

Preview

Coordinates	2108920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H7 N5 O3
Calculated formula	C4 H7 N5 O3
SMILES	c1ccn(C(=[NH2+])N)n1.N(=O)(=O)[O-]
Title of publication	Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Authors of publication	Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Journal of publication	Acta Crystallographica Section B
Year of publication	2021
Journal volume	77
Journal issue	6
Pages of publication	996 - 1002
a	5.024 ± 0.005 Å
b	10.158 ± 0.004 Å
c	13.43 ± 0.04 Å
α	90°
β	97.88 ± 0.18°
γ	90°
Cell volume	679 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1123
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1634
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
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
271667 (current)	2022-01-01	cif/ hkl/ Adding structures of 2108908, 2108909, 2108910, 2108911, 2108912, 2108913, 2108914, 2108915, 2108916, 2108917, 2108918, 2108919, 2108920, 2108921, 2108922, 2108923, 2108924 via cif-deposit CGI script.	2108920.cif