Information card for entry 7034472

Structure parameters

• Common name: [PPh4][FDNTz]
• Formula: C26 H20 N3 O4 P
• Calculated formula: C26 H20 N3 O4 P
• SMILES: C(C#N)(=[N]([O-])=O)N(=O)=O.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 5-(Fluorodinitromethyl)-2H-tetrazole and its tetrazolates - Preparation and Characterization of New High Energy Compounds.
• Authors of publication: Haiges, Ralf; Christe, Karl O.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 22
• Pages of publication: 10166 - 10176
• a: 11.6601 ± 0.0008 Å
• b: 14.26 ± 0.0009 Å
• c: 13.4402 ± 0.0009 Å
• α: 90°
• β: 90.099 ± 0.001°
• γ: 90°
• Cell volume: 2234.7 ± 0.3 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No