Information card for entry 7249078

Structure parameters

• Formula: C18 H28 N6 O3
• Calculated formula: C18 H28 N6 O3
• Title of publication: Anion-π interaction with alkenes: persistent complexes vs irreversible reactions of anions with tetracyanoethylene
• Authors of publication: Odubo, Favour E.; Muthuramesh, Snehashree; Zeller, Matthias; Rosokha, Sergiy
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2024
• a: 10.4139 ± 0.0004 Å
• b: 10.7266 ± 0.0004 Å
• c: 10.91 ± 0.0004 Å
• α: 80.179 ± 0.002°
• β: 84.466 ± 0.002°
• γ: 61.796 ± 0.002°
• Cell volume: 1058.1 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No