Information card for entry 7059911

Structure parameters

• Formula: C62 H102 N6 O7
• Calculated formula: C62 H102 N6 O7
• SMILES: N(c1ccccc1)C(=O)Nc1ccc(cc1)c1ccc(NC(=O)Nc2ccccc2)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C([O-])C.[O-]C(=O)C.O
• 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: 10.0943 ± 0.0007 Å
• b: 16.7406 ± 0.001 Å
• c: 18.719 ± 0.0012 Å
• α: 90°
• β: 91.772 ± 0.006°
• γ: 90°
• Cell volume: 3161.7 ± 0.4 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No