Information card for entry 4038825

Structure parameters

• Formula: C40 H28 N6 O2
• Calculated formula: C40 H28 N6 O2
• SMILES: O(c1ccc2c3n(c4cc(n(c4c3C(C(c2c1)(C#N)C#N)(C#N)C#N)c1ccc(C)cc1)c1ccc(OC)cc1)c1ccc(C)cc1)C
• Title of publication: Method for the Large-Scale Synthesis of Multifunctional 1,4-Dihydro-pyrrolo[3,2-<i>b</i>]pyrroles.
• Authors of publication: Tasior, Mariusz; Vakuliuk, Olena; Koga, Daiki; Koszarna, Beata; Górski, Krzysztof; Grzybowski, Marek; Kielesiński, Łukasz; Krzeszewski, Maciej; Gryko, Daniel T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 11.3043 ± 0.0004 Å
• b: 11.6698 ± 0.0004 Å
• c: 13.0106 ± 0.0004 Å
• α: 93.163 ± 0.002°
• β: 100.157 ± 0.002°
• γ: 107.529 ± 0.002°
• Cell volume: 1600.24 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No