Information card for entry 7126659

Structure parameters

• Formula: C36 H58 F12 N6 O12 S4
• Calculated formula: C36 H58 F12 N6 O12 S4
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.n1(c([n+](c(c1C)C)C)[C@H]1[NH+]2[C@@H]1C(CC2(C)C)(C)C)C.n1(c([n+](c(c1C)C)C)[C@@H]1[NH+]2[C@H]1C(CC2(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: 8.2515 ± 0.0002 Å
• b: 15.1873 ± 0.0005 Å
• c: 20.33 ± 0.0005 Å
• α: 81.547 ± 0.002°
• β: 87.795 ± 0.002°
• γ: 80.681 ± 0.002°
• Cell volume: 2486.5 ± 0.12 ų
• Cell temperature: 119.96 ± 0.1 K
• Ambient diffraction temperature: 119.96 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No