Information card for entry 7034616

Structure parameters

• Common name: DNT derivative from PNP DNT synth
• Formula: C40 H31 N15 O4 P2
• Calculated formula: C40 H31 N15 O4 P2
• Title of publication: Preparation and characterization of 3,5-dinitro-1H-1,2,4-triazole.
• Authors of publication: Haiges, R.; Bélanger-Chabot, G; Kaplan, S. M.; Christe, K. O.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 7586 - 7594
• a: 11.1121 ± 0.0011 Å
• b: 12.5247 ± 0.0012 Å
• c: 16.0476 ± 0.0016 Å
• α: 70.424 ± 0.002°
• β: 72.6 ± 0.002°
• γ: 83.653 ± 0.002°
• Cell volume: 2007.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No