Information card for entry 7248091

Structure parameters

• Chemical name: DTQ
• Formula: C28 H18 N4
• Calculated formula: C28 H18 N4
• SMILES: N#CC(C#N)=C1C=CC(=C(C#N)C#N)C=C1.c12c(c3c(c(c1cccc2)C)cccc3)C
• Title of publication: Dual-rotor strategy for organic cocrystals with enhanced near-infrared photothermal conversion
• Authors of publication: Wen, Xinyi; Shao, Yixin; Chen, Ye-Tao; He, Jiaxing; Chen, Shun-Li; Dang, Li; Li, Ming-De
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 4503 - 4508
• a: 6.7935 ± 0.0003 Å
• b: 8.9755 ± 0.0004 Å
• c: 17.3317 ± 0.0007 Å
• α: 102.064 ± 0.004°
• β: 90.087 ± 0.003°
• γ: 96.951 ± 0.004°
• Cell volume: 1025.47 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0407
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No