Information card for entry 4036119

Structure parameters

• Formula: C50 H42 N2
• Calculated formula: C50 H42 N2
• SMILES: CC(c1ccc(cc1)n1c2c(n(c3ccc(C(C)(C)C)cc3)c3c2c2c(cccc2)c2ccccc32)c2c3c(cccc3)c3ccccc3c12)(C)C
• Title of publication: χ-Shaped bis(areno)-1,4-dihydropyrrolo[3,2-b]pyrroles generated by oxidative aromatic coupling.
• Authors of publication: Krzeszewski, Maciej; Gryko, Daniel T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 2893 - 2899
• a: 9.1073 ± 0.0003 Å
• b: 9.5689 ± 0.0003 Å
• c: 12.2523 ± 0.0004 Å
• α: 94.511 ± 0.002°
• β: 96.832 ± 0.002°
• γ: 117.146 ± 0.002°
• Cell volume: 932.65 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No