Information card for entry 4032846

Structure parameters

• Formula: C62 H88 N7 O16
• Calculated formula: C62 H88 N7 O16
• SMILES: O=C1NCc2c(C)c3CNC(=O)COc4ccc(cc4)C[NH2+]CCN(CC[NH2+]Cc4ccc(OC1)cc4)CC[NH2+]Cc1ccc(OCC(=O)NCc(c3C)c2C)cc1.O=C([O-])CCCCCCC(=O)[O-].O=C([O-])CCCCCCC(=O)[O-].OC.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: 12.685 ± 0.002 Å
• b: 17.544 ± 0.003 Å
• c: 29.713 ± 0.005 Å
• α: 90°
• β: 104.402 ± 0.007°
• γ: 90°
• Cell volume: 6404.7 ± 1.8 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: 0.0901
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No