Information card for entry 7112021

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 ų
• 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 Fobs: No