Information card for entry 1550676

Structure parameters

• Formula: C18 H26 F3 N O3 S
• Calculated formula: C18 H26 F3 N O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[N+]1(=C(c2ccccc2)C(C)(C)CC1(C)C)C(C)C
• Title of publication: Direct Access to 2-Aryl Substituted Pyrrolinium Salts for Carbon Centre Based Radicals without Pyrrolidine-2-Ylidene alias cyclic(Alkyl)(Amino)Carbene (CAAC) as a Precursor
• Authors of publication: Mandal, Debdeep; Sobottka, Sebastian; Dolai, Ramapada; Maiti, Avijit; Dhara, Debabrata; Kalita, Pankaj; Narayanan, Ramakirushnan Surya; Chandrasekhar, Vadapalli; Sarkar, Biprajit; Jana, Anukul
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.2322 ± 0.0009 Å
• b: 16.009 ± 0.0015 Å
• c: 30.617 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4035 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No