Crystallography Open Database

Information card for entry 7112021

7112020 << 7112021 >> 7112022

Preview

Coordinates	7112021.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TNM2-BOD
Chemical name	bis(fluorodinitromethyl)bis(1,2,4-oxadiazole)
Formula	C6 N10 O14
Calculated formula	C6 N10 O14
SMILES	O=N(=O)C(N(=O)=O)(N(=O)=O)c1nc(c2noc(n2)C(N(=O)=O)(N(=O)=O)N(=O)=O)no1
Title of publication	5,5'-Bis-(trinitromethyl)-3,3'-bi-(1,2,4-oxadiazole): a stable ternary CNO-compound with high density
Authors of publication	M. A. Kettner; T. M. Klapotke
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2268
a	10.684 ± 0.0005 Å
b	5.8606 ± 0.0003 Å
c	23.5393 ± 0.0011 Å
α	90°
β	102.936 ± 0.005°
γ	90°
Cell volume	1436.5 ± 0.12 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180234 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112021.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112021.cif
103344	2014-02-28	cif/ Adding structures of 7112021 via cif-deposit CGI script.	7112021.cif