Information card for entry 4031029

Structure parameters

• Formula: C30 H27 Br N4 O3 S
• Calculated formula: C30 H27 Br N4 O3 S
• SMILES: Brc1c(NC(=N\S(=O)(=O)c2ccc(C)cc2)/C(=C(/N)c2ccccc2)/C(=O)Nc2ccc(cc2)C)cccc1
• 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: 9.6424 ± 0.0006 Å
• b: 10.3792 ± 0.0009 Å
• c: 15.5817 ± 0.001 Å
• α: 101.835 ± 0.006°
• β: 99.157 ± 0.006°
• γ: 110.433 ± 0.007°
• Cell volume: 1384.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No