Information card for entry 7229937

Structure parameters

• Chemical name: 1,5-dimethyl-2-(thiophen-3-yl)-6-(4-(trifluoromethyl)phenyl)-1,5-dihydrodipyrrolo[3,2-b:3',2'-e]pyrazine
• Formula: C21 H15 F3 N4 S
• Calculated formula: C21 H15 F3 N4 S
• SMILES: s1cc(cc1)c1n(c2nc3c(nc2c1)n(c(c3)c1ccc(cc1)C(F)(F)F)C)C
• Title of publication: Unveiling the photophysical and morphological properties of an acidochromic thiophene flanked dipyrrolopyrazine-based chromophore for optoelectronic application
• Authors of publication: Meti, Puttavva; Gong, Young-Dae
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2004
• a: 15.0769 ± 0.0002 Å
• b: 8.801 ± 0.0001 Å
• c: 15.4166 ± 0.0002 Å
• α: 90°
• β: 115.203 ± 0.001°
• γ: 90°
• Cell volume: 1850.92 ± 0.04 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• 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: 0.1359
• Residual factor for significantly intense reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.3494
• Weighted residual factors for all reflections included in the refinement: 0.3831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.554
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No