Information card for entry 7055512

Structure parameters

• Common name: DNBTdinap
• Chemical name: 5,5-bis(1-(2-aza-2-nitropropanyl)-3-nitro-1,2,4-triazole
• Formula: C8 H10 N12 O8
• Calculated formula: C8 H10 N12 O8
• SMILES: c1(nc(nn1CN(C)N(=O)=O)N(=O)=O)c1nc(nn1CN(C)N(=O)=O)N(=O)=O
• Title of publication: Melt-cast materials: combining the advantages of highly nitrated azoles and open-chain nitramines
• Authors of publication: Klapötke, Thomas M.; Penger, Alexander; Pflüger, Carolin; Stierstorfer, Jörg
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 6059
• a: 17.5192 ± 0.0017 Å
• b: 6.4082 ± 0.0006 Å
• c: 14.2 ± 0.0014 Å
• α: 90°
• β: 99.184 ± 0.009°
• γ: 90°
• Cell volume: 1573.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No