Information card for entry 7245686

Structure parameters

• Formula: C56 H52 N12
• Calculated formula: C56 H52 N12
• Title of publication: Condensation of acrylonitrile and aryl acetonitrile: construction of α-amino-β-cyano cyclohexene skeletons
• Authors of publication: Zhang, Wei; Tang, Chuan-Su; Xiang, Shi-Qun
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 46
• Pages of publication: 29840 - 29843
• a: 11.584 ± 0.0004 Å
• b: 13.3019 ± 0.0004 Å
• c: 16.7992 ± 0.0005 Å
• α: 67.011 ± 0.003°
• β: 80.092 ± 0.003°
• γ: 77.442 ± 0.003°
• Cell volume: 2315.01 ± 0.14 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150.15 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: 0.0488
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No