Information card for entry 4031033

Structure parameters

• Formula: C30 H27 Br N4 O3 S
• Calculated formula: C30 H27 Br N4 O3 S
• SMILES: Brc1c(/C(=C(\C(=N/S(=O)(=O)c2ccc(C)cc2)Nc2ccccc2)C(=O)Nc2ccc(cc2)C)N)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: 12.6036 ± 0.0007 Å
• b: 24.4452 ± 0.0012 Å
• c: 10.3548 ± 0.0004 Å
• α: 90°
• β: 100.952 ± 0.005°
• γ: 90°
• Cell volume: 3132.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No