Information card for entry 7034621

Structure parameters

• Common name: PNPDNT/PNPazidonitrotriazolate
• Chemical name: Mixed bis (triphenylphosphoranylidene)ammonium 3,5-dinitro-1,2,4-triazolate /bis (triphenylphosphoranylidene)ammonium 5-azido-3-nitro-1,2,4-triazolate
• Formula: C38 H30 N6.51 O3.49 P2
• Calculated formula: C38 H30 N6.514 O3.486 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: 10.8448 ± 0.0006 Å
• b: 11.9539 ± 0.0007 Å
• c: 14.4364 ± 0.0008 Å
• α: 67.135 ± 0.001°
• β: 89.788 ± 0.001°
• γ: 76.109 ± 0.001°
• Cell volume: 1665.59 ± 0.16 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: 0.0516
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No