Information card for entry 7107930

Structure parameters

• Formula: C38 H40 F3 N O3 S
• Calculated formula: C38 H40 F3 N O3 S
• SMILES: [n+]1(cc(cc(c1)c1c(cccc1C)C)c1c(cccc1C)C)c1c(cc(cc1C)C)C.C(F)(F)(F)S(=O)(=O)[O-].c1(ccccc1)C
• Title of publication: 1,3,5-Triaryl 2-pyridylidene: base-promoted generation and complexation
• Authors of publication: Kazuhiro Hata; Yasutomo Segawa; Kenichiro Itami
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6642
• a: 14.1166 ± 0.0019 Å
• b: 17.674 ± 0.002 Å
• c: 14.3488 ± 0.0019 Å
• α: 90°
• β: 107.585 ± 0.0018°
• γ: 90°
• Cell volume: 3412.7 ± 0.8 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0503
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No