Crystallography Open Database

Information card for entry 4513116

Preview

Coordinates	4513116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H6 N16 O12
Calculated formula	C10 H6 N16 O12
SMILES	c1(c[nH]nc1N(=O)=O)N(=O)=O.c1(N(=O)=O)n[nH]c(n1)c1[nH]nc(N(=O)=O)n1.c1(c[nH]nc1N(=O)=O)N(=O)=O
Title of publication	Design and Synthesis of a Series of Nitrogen-Rich Energetic Cocrystals of 5,5′-Dinitro-2H,2H′-3,3′-bi-1,2,4-triazole (DNBT)
Authors of publication	Bennion, Jonathan C.; McBain, Andrew; Son, Steven F.; Matzger, Adam J.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	5
Pages of publication	2545
a	9.8182 ± 0.0002 Å
b	6.8037 ± 0.0001 Å
c	14.4194 ± 0.001 Å
α	90°
β	91.927 ± 0.007°
γ	90°
Cell volume	962.67 ± 0.07 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	4513116.cif
137830	2015-06-04	cif/ Adding structures of 4513116 via cif-deposit CGI script.	4513116.cif