Information card for entry 1542493

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,<i>N</i>-Triethylethanaminium 5,11,17,23-tetra-<i>tert</i>-butyl-25-cyanomethoxy-26,28-dihydroxy-27-oxido-2,8,14,20-tetrathiacalix[4]arene
• Formula: C50 H68 N2 O4 S4
• Calculated formula: C50 H68 N2 O4 S4
• SMILES: S1c2c(OCC#N)c(Sc3c(O)c(Sc4c([O-])c(Sc5c(O)c1cc(c5)C(C)(C)C)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)cc(c2)C(C)(C)C.[N+](CC)(CC)(CC)CC
• Title of publication: <i>N</i>,<i>N</i>,<i>N</i>-Triethylethanaminium 5,11,17,23-tetra-<i>tert</i>-butyl-25-cyanomethoxy-26,28-dihydroxy-27-oxido-2,8,14,20-tetrathiacalix[4]arene: a molecular salt
• Authors of publication: Omran, Omran A.; Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Mohamed, Alaa F.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x160115
• a: 20.7072 ± 0.0008 Å
• b: 20.4462 ± 0.0008 Å
• c: 12.8292 ± 0.0005 Å
• α: 90°
• β: 107.294 ± 0.001°
• γ: 90°
• Cell volume: 5186.1 ± 0.4 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: 0.0506
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes