Information card for entry 7061318

Structure parameters

• Formula: C36 H26 N6 O2
• Calculated formula: C36 H26 N6 O2
• SMILES: O=c1nc(c(nn1CC(=C)Cn1nc(c(c2ccccc2)c(c1=O)C#N)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: The development of a robust folded scaffold as a fluorescent material using butylidine-linked pyridazinone-based systems via aromatic π⋯π stacking interactions
• Authors of publication: Yadav, Priyanka; Verma, Abhineet; Sharma, Vishal Prasad; Singh, Rashmi; Yadav, Tarun; Kumar, Ranjeet; Pal, Shiv; Gupta, Hariom; Saha, Satyen; Tewari, Ashish K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 5830 - 5838
• a: 10.312 ± 0.003 Å
• b: 13.852 ± 0.004 Å
• c: 19.986 ± 0.006 Å
• α: 90°
• β: 91.231 ± 0.008°
• γ: 90°
• Cell volume: 2854.2 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No