Information card for entry 7126660

Structure parameters

• Formula: C29 H46 F3 N3 O3 S
• Calculated formula: C29 H46 F3 N3 O3 S
• SMILES: n1(c([n+](c(c1C)C)C)C[C@@H]1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 7.4452 ± 0.0004 Å
• b: 18.8437 ± 0.0009 Å
• c: 21.3251 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2991.8 ± 0.3 ų
• Cell temperature: 185.84 ± 0.1 K
• Ambient diffraction temperature: 185.84 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0945
• 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