Information card for entry 4032842

Structure parameters

• Formula: C55 H68 N7 O24
• Calculated formula: C55 H68 N7 O24
• SMILES: c12ccc(cc1)C[NH2+]CCN1CC[NH2+]Cc3ccc(cc3)OCC(=O)NCc3c(c(c(c(CNC(=O)CO2)c3C)C)CNC(=O)COc2ccc(cc2)C[NH2+]CC1)C.C(=O)(CCC(=O)[O-])C(=O)[O-].C(CC(=O)C(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.O
• Title of publication: Polyamide-Polyamine Cryptand as Dicarboxylate Receptor: Dianion Binding Studies in the Solid State, in Solution, and in the Gas Phase.
• Authors of publication: Chakraborty, Sourav; Saha, Subrata; Lima, Luís M P; Warzok, Ulrike; Sarkar, Sayan; Akhuli, Bidyut; Nandi, Mandira; Bej, Somnath; Adarsh, Nayarassery N.; Schalley, Christoph A.; Delgado, Rita; Ghosh, Pradyut
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10007 - 10014
• a: 11.8025 ± 0.0007 Å
• b: 20.7261 ± 0.0013 Å
• c: 24.3022 ± 0.0015 Å
• α: 90°
• β: 99.226 ± 0.002°
• γ: 90°
• Cell volume: 5867.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No