Information card for entry 7034468

Structure parameters

• Common name: HFDNTz
• Chemical name: 5-(fluorodinitromethyl)-2H-tetrazole
• Formula: C2 H F N6 O4
• Calculated formula: C2 H F N6 O4
• SMILES: c1(C(F)(N(=O)=O)N(=O)=O)n[nH]nn1
• 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: 28.803 ± 0.0007 Å
• b: 5.3703 ± 0.0001 Å
• c: 28.8969 ± 0.001 Å
• α: 90°
• β: 119.723 ± 0.002°
• γ: 90°
• Cell volume: 3881.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.094
• 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