Information card for entry 7050649

Structure parameters

• Formula: C24 H51 Cl N6 O14
• Calculated formula: C24 H35 Cl N6 O14
• SMILES: [Cl-].O=c1c(O)cccn1CC(=O)N1CC[NH+](C)CCN(CCN(C)CC1)C(=O)Cn1cccc(O)c1=O.O.O.O.O.O.O.O.O
• Title of publication: New ligand bearing preorganized binding side-arms interacting with ammonium cations: Synthesis, conformational studies and crystal structureElectronic supplementary information (ESI) available: molecular modeling studies. See http://www.rsc.org/suppdata/nj/b3/b306778e/
• Authors of publication: Formica, Mauro; Fusi, Vieri; Giorgi, Luca; Guerri, Annalisa; Lucarini, Simone; Micheloni, Mauro; Paoli, Paola; Pontellini, Roberto; Rossi, Patrizia; Tarzia, Giorgio; Zappia, Giovanni
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 1575
• a: 9.506 ± 0.004 Å
• b: 9.904 ± 0.003 Å
• c: 20.616 ± 0.006 Å
• α: 95.45 ± 0.04°
• β: 98.14 ± 0.04°
• γ: 118.46 ± 0.03°
• Cell volume: 1659.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0782
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No