Crystallography Open Database

Information card for entry 8106643

Preview

Coordinates	8106643.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-[(aminoiminomethyl)amino]ethylcarbamic acid, inner salt
Formula	C4 H10 N4 O2
Calculated formula	C4 H10 N4 O2
SMILES	[O-]C(=O)NCCNC(=[NH2+])N
Title of publication	The crystal structure of the inner salt of 2-[(aminoiminomethyl)amino]ethylcarbamic acid [systematic name: (2-((diaminomethylene)ammonio)ethyl)carbamate], C4H10N4O2
Authors of publication	Matulková, Irena; Charvátová, Hana; Císařová, Ivana; Štěpnička, Petr
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	4
Pages of publication	685 - 687
a	5.4922 ± 0.0003 Å
b	7.4024 ± 0.0005 Å
c	17.5083 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	711.81 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	8106643.cif
280722	2023-02-01	cif/ Adding structures of 8106643 via cif-deposit CGI script.	8106643.cif