Information card for entry 7228378

Structure parameters

• Common name: 1,1',1''-(2,4,6-triethylbenzene-1,3,5-triyl)tris(methylene) triindoline-2,3-dione
• Chemical name: 1,1',1''-(2,4,6-triethylbenzene-1,3,5-triyl)tris(methylene) triindoline-2,3-dione
• Formula: C44 H42 N4 O6
• Calculated formula: C44 H42 N4 O6
• SMILES: N1(Cc2c(c(c(c(c2CC)CN2C(=O)C(=O)c3cc(ccc23)C)CC)CN2C(=O)C(=O)c3cc(ccc23)C)CC)C(=O)C(=O)c2cc(ccc12)C.N#CC
• Title of publication: Conformations of benzene-based tripodal isatin-bearing compounds in the crystalline state
• Authors of publication: Mazik, Monika; Schulze, Mathias M.; Schwarzer, Anke
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 18.9687 ± 0.0005 Å
• b: 8.5086 ± 0.0002 Å
• c: 24.479 ± 0.0006 Å
• α: 90°
• β: 112.71 ± 0.0009°
• γ: 90°
• Cell volume: 3644.53 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No