Crystallography Open Database

Information card for entry 1516749

Preview

Coordinates	1516749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H8 N2 O2
Calculated formula	C3 H8 N2 O2
Title of publication	Unusually weak binding interactions in tetrazole-amidine complexes.
Authors of publication	Tominey, Alan F.; Docherty, Paul H.; Rosair, Georgina M.; Quenardelle, Romain; Kraft, Arno
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	7
Pages of publication	1279 - 1282
a	6.4456 ± 0.0009 Å
b	6.4456 ± 0.0009 Å
c	12.53 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	520.57 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516749.cif
118776	2014-06-30	cif/ Adding structures of 1516747, 1516748, 1516749 via cif-deposit CGI script.	1516749.cif