Information card for entry 1567027

Structure parameters

• Formula: C36 H22 Br2 I N10
• Calculated formula: C36 H22 Br2 I N10
• SMILES: [I-].Brc1c[n+](ccc1)C.Brc1c[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: 7.5693 ± 0.0003 Å
• b: 13.03 ± 0.0003 Å
• c: 18.5239 ± 0.0005 Å
• α: 105.159 ± 0.002°
• β: 90.971 ± 0.003°
• γ: 98.382 ± 0.003°
• Cell volume: 1741.66 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No