Information card for entry 7220538

Structure parameters

• Formula: C90 H132 N14 O12
• Calculated formula: C90 H132 N14 O12
• SMILES: C(=O)([O-])C.c1(CNC(=O)c2ccncc2)c(CNC(=O)c2ccncc2)c(c(CNC(=O)c2ccncc2)c(CNC(=O)c2ccncc2)c1CNC(=O)c1ccncc1)CNC(=O)c1ccncc1.C(=O)(C)C.C(CCC)[N+](CCCC)(CCCC)CCCC.C(=O)(C)[O-].C(=O)(C)C.C(CCC)[N+](CCCC)(CCCC)CCCC
• 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: 11.7363 ± 0.0015 Å
• b: 13.918 ± 0.004 Å
• c: 15.892 ± 0.002 Å
• α: 109.483 ± 0.004°
• β: 110.352 ± 0.003°
• γ: 92.31 ± 0.004°
• Cell volume: 2258.3 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0742
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No