Information card for entry 7242677

Structure parameters

• Formula: C20 H19 Br3 N4 O
• Calculated formula: C20 H19 Br3 N4 O
• SMILES: [Br-].[Br-].[Br-].n1c(cc(cc1c1cc[nH+]cc1)c1c[nH+]ccc1)c1cc[nH+]cc1.O
• Title of publication: Anion-dependent structural variations and charge transport property analysis of 4′-(3-pyridyl)-4,2′:6′,4′′-terpyridinium salts
• Authors of publication: Hossain, Anowar; Dey, Arka; Seth, Saikat Kumar; Ray, Partha Pratim; Ortega-Castro, Joaquín; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 19
• Pages of publication: 3569 - 3581
• a: 4.8625 ± 0.0006 Å
• b: 27.236 ± 0.003 Å
• c: 16.031 ± 0.002 Å
• α: 90°
• β: 97.22 ± 0.004°
• γ: 90°
• Cell volume: 2106.2 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No