Information card for entry 1573444

Structure parameters

• Formula: C54 H64 N8 O6
• Calculated formula: C54 H64 N8 O6
• SMILES: c1(cc2c(cc(c3c4nonc4c(cc3)N(=O)=O)n2c2ccc(cc2)CCCCCCCCCCCC)n1c1ccc(cc1)CCCCCCCCCCCC)c1c2nonc2c(cc1)N(=O)=O
• Title of publication: Shedding new light on quadrupolar 1,4-dihydropyrrolo[3,2-<i>b</i>]pyrroles: impact of electron-deficient scaffolds over emission.
• Authors of publication: Szymański, Bartosz; Sahoo, Smruti Ranjan; Vakuliuk, Olena; Valiev, Rashid; Ramazanov, Ruslan; Łaski, Piotr; Jarzembska, Katarzyna N.; Kamiński, Radosław; Teimouri, Mohammad B.; Baryshnikov, Glib; Gryko, Daniel T.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 2170 - 2179
• a: 47.3727 ± 0.0018 Å
• b: 10.9462 ± 0.0005 Å
• c: 9.5717 ± 0.0004 Å
• α: 90°
• β: 90.519 ± 0.004°
• γ: 90°
• Cell volume: 4963.2 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No