Information card for entry 7224981

Structure parameters

• Formula: C16 H28 N6
• Calculated formula: C16 H28 N6
• SMILES: c1(N=C(N(C)C)N(C)C)ccc(cc1)N=C(N(C)C)N(C)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: 6.912 ± 0.0014 Å
• b: 8.356 ± 0.0017 Å
• c: 8.844 ± 0.0018 Å
• α: 110.9 ± 0.03°
• β: 97.94 ± 0.03°
• γ: 111.5 ± 0.03°
• Cell volume: 422.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1278
• 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