Information card for entry 4032845

Structure parameters

• Common name: PIM
• Chemical name: PIM
• Formula: C60 H85 N7 O24
• Calculated formula: C60 H84 N7 O24
• SMILES: O=C(CCCCCC(=O)[O-])O.N12CC[NH2+]Cc3ccc(cc3)OCC(=O)NCc3c(c(c(c(c3C)CNC(=O)COc3ccc(C[NH2+]CC2)cc3)C)CNC(=O)COc2ccc(C[NH2+]CC1)cc2)C.C(=O)(CCC/C=C/C(=O)O)[O-].O.O.O.O.O.O.CO.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: 12.0232 ± 0.0016 Å
• b: 14.837 ± 0.002 Å
• c: 21.708 ± 0.003 Å
• α: 100.853 ± 0.004°
• β: 94.193 ± 0.004°
• γ: 107.65 ± 0.004°
• Cell volume: 3588.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.3399
• Weighted residual factors for all reflections included in the refinement: 0.3754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.661
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No