Information card for entry 4034363

Structure parameters

• Formula: C33 H35 N3
• Calculated formula: C33 H35 N3
• SMILES: C1(=N/C(C(=C1c1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C)=C(/C#N)c1ccc(cc1)C(C)C)N
• Title of publication: Sulfur-Promoted DABCO-Catalyzed Oxidative Trimerization of Phenylacetonitriles.
• Authors of publication: Nguyen, Thanh Binh; Retailleau, Pascal
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5907 - 5912
• a: 9.4854 ± 0.0007 Å
• b: 12.5272 ± 0.001 Å
• c: 13.1934 ± 0.0016 Å
• α: 63.411 ± 0.01°
• β: 89.962 ± 0.008°
• γ: 80.155 ± 0.006°
• Cell volume: 1376.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.2197
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No