Information card for entry 7224980

Structure parameters

• Formula: C20 H34 F12 N8 P2
• Calculated formula: C20 H34 F12 N8 P2
• SMILES: C1(C=CC(C=C1)=NC(=[N+](C)C)N(C)C)=NC(=[N+](C)C)N(C)C.[F-][P](F)(F)(F)(F)F.C(#N)C.[F-][P](F)(F)(F)(F)F.C(#N)C
• Title of publication: Bent and twisted: the electronic structure of 2-azapropenylium ions obtained by guanidine oxidation
• Authors of publication: Hornung, Julius; Hübner, Olaf; Kaifer, Elisabeth; Himmel, Hans-Jörg
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 45
• Pages of publication: 39323
• a: 9 ± 0.0018 Å
• b: 14.045 ± 0.003 Å
• c: 11.779 ± 0.002 Å
• α: 90°
• β: 92.38 ± 0.03°
• γ: 90°
• Cell volume: 1487.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0821
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No