Crystallography Open Database

Information card for entry 4112540

Preview

Coordinates	4112540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 N16
Calculated formula	C6 N16
SMILES	c12n3c(nc(nc3nc(n2)N=N#N)N=N#N)nc(n1)N=N#N
Title of publication	Synthesis and Structure of 2,5,8-Triazido-s-Heptazine: An Energetic and Luminescent Precursor to Nitrogen-Rich Carbon Nitrides
Authors of publication	Dale R. Miller; Dale C. Swenson; Edward G. Gillan
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	5372 - 5373
a	10.2163 ± 0.001 Å
b	10.2163 ± 0.001 Å
c	5.9707 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	539.69 ± 0.09 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	2
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.191
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
178896 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/25.	4112540.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112540.cif
64932	2012-08-30	cif/ Adding structures of 4112540 via cif-deposit CGI script.	4112540.cif