Information card for entry 1567023

Structure parameters

• Formula: C30 H15 I N9
• Calculated formula: C30 H15 I N9
• SMILES: Ic1c[n+](ccc1)C.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
• 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: 7.168 ± 0.0004 Å
• b: 7.6291 ± 0.0004 Å
• c: 13.6797 ± 0.0008 Å
• α: 78.422 ± 0.005°
• β: 83.441 ± 0.005°
• γ: 69.68 ± 0.005°
• Cell volume: 686.44 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No