Crystallography Open Database

Information card for entry 7216868

Preview

Coordinates	7216868.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[CH3CH2C(NH2)2][NO3]
Formula	C3 H9 N3 O3
Calculated formula	C3 H9 N3 O3
SMILES	NC(=[NH2+])CC.N(=O)(=O)[O-]
Title of publication	Conversion of alkanenitriles to amidines and carboxylic acids mediated by a cobalt(II)‒ketoxime system
Authors of publication	Kopylovich, Maximilian N.; Kukushkin, Vadim Yu.; Guedes da Silva, M. Fátima C.; Haukka, Matti; Fraústo da Silva, João J. R.; Pombeiro, Armando J. L.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2001
Journal issue	13
Pages of publication	1569
a	6.5627 ± 0.0002 Å
b	6.6924 ± 0.0002 Å
c	8.2274 ± 0.0003 Å
α	72.83 ± 0.002°
β	87.467 ± 0.002°
γ	82.367 ± 0.002°
Cell volume	342.18 ± 0.02 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0356
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
180499 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/68.	7216868.cif
118532	2014-06-30	cif/ Adding structures of 7216868, 7216869, 7216870, 7216871 via cif-deposit CGI script.	7216868.cif