Information card for entry 7220542

Structure parameters

• Formula: C86 H118 Cl2 N14 O20
• Calculated formula: C86 H114 Cl2 N14 O20
• SMILES: c1(CNC(=O)c2ccccc2N(=O)=O)c(CNC(=O)c2ccccc2N(=O)=O)c(c(CNC(=O)c2ccccc2N(=O)=O)c(CNC(=O)c2ccccc2N(=O)=O)c1CNC(=O)c1ccccc1N(=O)=O)CNC(=O)c1ccccc1N(=O)=O.O.C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-].O.C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-]
• Title of publication: Arene Platform Based Hexa-amide Receptors for Anion Recognition: A Detailed Conformational and Thermodynamic Studies
• Authors of publication: Ghosh, Pradyut; Chakraborty, Sourav; Arunachalam, M.; Dutta, Ranjan
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.195 ± 0.002 Å
• b: 15.809 ± 0.003 Å
• c: 25.39 ± 0.004 Å
• α: 90°
• β: 94.337 ± 0.005°
• γ: 90°
• Cell volume: 4480.7 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0764
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No