Information card for entry 1573443

Structure parameters

• Formula: C54 H66 N6 S2
• Calculated formula: C54 H66 N6 S2
• SMILES: c1(cc2c(n1c1ccc(cc1)CCCCCCCCCCCC)cc(c1c3nsnc3ccc1)n2c1ccc(cc1)CCCCCCCCCCCC)c1c2nsnc2ccc1
• 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: 6.81179 ± 0.00012 Å
• b: 8.26449 ± 0.00016 Å
• c: 20.8251 ± 0.0004 Å
• α: 92.8453 ± 0.0016°
• β: 96.3218 ± 0.0015°
• γ: 95.0155 ± 0.0015°
• Cell volume: 1158.7 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0386
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No