Information card for entry 1550678

Structure parameters

• Formula: C34 H52 N2
• Calculated formula: C34 H52 N2
• SMILES: N1(C(c2ccccc2)(C2C=CC(C=C2)=C2N(C(C)C)C(C)(CC2(C)C)C)C(C)(CC1(C)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: 15.176 ± 0.0014 Å
• b: 15.7667 ± 0.0014 Å
• c: 12.417 ± 0.0009 Å
• α: 90°
• β: 96.938 ± 0.008°
• γ: 90°
• Cell volume: 2949.3 ± 0.4 ų
• Cell temperature: 120.01 ± 0.02 K
• Ambient diffraction temperature: 120.01 ± 0.02 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0907
• Weighted residual factors for significantly intense reflections: 0.2111
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No