Information card for entry 7033640

Structure parameters

• Common name: Tetraphenylphosphonium 3,5-dinitro-1,2,4 triazolate
• Formula: C26 H20 N5 O4 P
• Calculated formula: C26 H20 N5 O4 P
• SMILES: c1(N(=O)=O)nnc(N(=O)=O)[n-]1.c1(ccccc1)[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: 11.2261 ± 0.0005 Å
• b: 15.0086 ± 0.0007 Å
• c: 13.8078 ± 0.0006 Å
• α: 90°
• β: 95.041 ± 0.001°
• γ: 90°
• Cell volume: 2317.45 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No