Information card for entry 4031031

Structure parameters

• Formula: C31 H30 N4 O3 S
• Calculated formula: C31 H30 N4 O3 S
• SMILES: S(=O)(=O)(/N=C(\Nc1ccccc1)/C(=C(N)\c1ccc(cc1)C)C(=O)Nc1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Construction of Multifunctional 3-Amino-2-carbamimidoylacrylamides and Their Crystalline Channel-Type Inclusion Complexes.
• Authors of publication: Wang, Jinjin; Liu, Jiyong; Ding, Hualong; Wang, Jing; Lu, Ping; Wang, Yanguang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5842 - 5850
• a: 10.098 ± 0.0008 Å
• b: 10.4098 ± 0.0008 Å
• c: 14.2493 ± 0.0013 Å
• α: 81.816 ± 0.007°
• β: 71.45 ± 0.007°
• γ: 80.408 ± 0.006°
• Cell volume: 1393.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No