Information card for entry 1573447

Structure parameters

• Formula: C54 H66 N6 S2
• Calculated formula: C54 H66 N6 S2
• SMILES: c1(c2cc3nsnc3cc2)n(c2cc(c3cc4nsnc4cc3)n(c2c1)c1ccc(cc1)CCCCCCCCCCCC)c1ccc(cc1)CCCCCCCCCCCC
• 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: 26.3539 ± 0.0014 Å
• b: 5.7949 ± 0.0002 Å
• c: 16.2792 ± 0.0011 Å
• α: 90°
• β: 106.857 ± 0.007°
• γ: 90°
• Cell volume: 2379.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 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: 0.097
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No