Information card for entry 7126662

Structure parameters

• Formula: C21 H38 F3 N3 O3 S
• Calculated formula: C21 H38 F3 N3 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.n1(c([n+](c(c1C)C)C)CC1N(C(C)(C)C)C(CC1(C)C)(C)C)C
• Title of publication: Trisubstituted geminal diazaalkene derived transient 1,2-carbodications.
• Authors of publication: Mandal, Debdeep; Stein, Felix; Chandra, Shubhadeep; Neuman, Nicolás I; Sarkar, Pallavi; Das, Shubhajit; Kundu, Abhinanda; Sarkar, Arighna; Rawat, Hemant; Pati, Swapan K.; Chandrasekhar, Vadapalli; Sarkar, Biprajit; Jana, Anukul
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 59
• Pages of publication: 8233 - 8236
• a: 8.4819 ± 0.0003 Å
• b: 26.6123 ± 0.0007 Å
• c: 11.1305 ± 0.0004 Å
• α: 90°
• β: 104.586 ± 0.004°
• γ: 90°
• Cell volume: 2431.44 ± 0.15 ų
• Cell temperature: 119.99 ± 0.1 K
• Ambient diffraction temperature: 119.99 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No