Crystallography Open Database

Information card for entry 1516748

Preview

Coordinates	1516748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H10 N6
Calculated formula	C8 H10 N6
SMILES	C(=[NH2+])(c1ccccc1)N.[n-]1nnnc1
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	7.2044 ± 0.001 Å
b	8.5549 ± 0.0014 Å
c	15.472 ± 0.003 Å
α	90°
β	99.564 ± 0.007°
γ	90°
Cell volume	940.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0428
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1516748.cif
118776	2014-06-30	cif/ Adding structures of 1516747, 1516748, 1516749 via cif-deposit CGI script.	1516748.cif