Information card for entry 7033637

Structure parameters

• Common name: PPNDNT
• Formula: C38 H30 N6 O4 P2
• Calculated formula: C38 H30 N6 O4 P2
• SMILES: c1(n[n-]c(n1)N(=O)=O)N(=O)=O.c1(ccccc1)P(c1ccccc1)(c1ccccc1)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and structural characterization of 3,5-dinitro-1,2,4-triazolates.
• 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: 7
• Pages of publication: 2978 - 2988
• a: 10.9099 ± 0.0007 Å
• b: 11.9031 ± 0.0008 Å
• c: 14.4603 ± 0.001 Å
• α: 112.613 ± 0.0008°
• β: 90.061 ± 0.0009°
• γ: 103.578 ± 0.0009°
• Cell volume: 1676.28 ± 0.19 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: 0.0635
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No