Information card for entry 7050789

Structure parameters

• Formula: C28 H24 N4 O14 S6
• Calculated formula: C28 H24 N4 O14 S6
• SMILES: c12cc(cc(Sc3cc(cc(Sc4cc(cc(Sc5cc(cc(S1)c5O)N(=O)=O)c4O)N(=O)=O)c3O)N(=O)=O)c2O)N(=O)=O.CS(C)=O.CS(C)=O
• Title of publication: Nitration of thiacalix[4]arene using nitrosium nitrate complexes: synthesis and characterization of tetranitro-, tetraamino-, and tetra(4-pyridylimino)tetrahydroxythiacalix[4]arene
• Authors of publication: Desroches, Cédric; Parola, Stéphane; Vocanson, Francis; Perrin, Monique; Lamartine, Roger; Létoffé, Jean-Marie; Bouix, Jean
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 651
• a: 8.2988 ± 0.0017 Å
• b: 9.1492 ± 0.0018 Å
• c: 12.431 ± 0.003 Å
• α: 93.27 ± 0.03°
• β: 107.02 ± 0.03°
• γ: 113.53 ± 0.03°
• Cell volume: 811 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No