Information card for entry 1567035

Structure parameters

• Formula: C37 H20 N9 O
• Calculated formula: C37 H20 N9 O
• SMILES: N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N.O=C(c1cc[n+](cc1)C)c1ccccc1
• Title of publication: Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals
• Authors of publication: Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 4
• a: 9.1474 ± 0.0002 Å
• b: 11.3666 ± 0.0005 Å
• c: 15.9321 ± 0.0006 Å
• α: 106.234 ± 0.004°
• β: 91.277 ± 0.003°
• γ: 99.804 ± 0.003°
• Cell volume: 1562.98 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0529
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.712
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No