Information card for entry 7059913

Structure parameters

• Formula: C60 H100 I2 N6 O3 S
• Calculated formula: C60 H100 I2 N6 O3 S
• SMILES: [I-].[I-].S(=O)(C)C.O=C(Nc1ccc(c2ccc(NC(=O)Nc3ccccc3)cc2)cc1)Nc1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Anion binding with biphenyl-bis-urea derivatives: solution and solid-state studies
• Authors of publication: Grgurić, Toni; Cetina, Mario; Petroselli, Manuel; Bacchiocchi, Corrado; Dzolić, Zoran; Cametti, Massimo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 38
• Pages of publication: 16294 - 16301
• a: 9.8525 ± 0.0002 Å
• b: 9.8769 ± 0.0002 Å
• c: 17.3039 ± 0.0004 Å
• α: 85.666 ± 0.002°
• β: 86.551 ± 0.002°
• γ: 76.335 ± 0.002°
• Cell volume: 1629.98 ± 0.06 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No