Information card for entry 1507504

Structure parameters

• Formula: C70 H81 Cl3 N6 O9
• Calculated formula: C70 H76 Cl3 N6 O9
• SMILES: c1(cc(cc(c1)c1cc(cc(c1)CCC)C(=O)Nc1nc(ccc1)C)c1cc(cc(c1)CCC)C(=O)Nc1nc(ccc1)C)c1cc(cc(c1)CCC)C(=O)Nc1nc(ccc1)C.C1(CC(CC(C1)C(=O)O)C(=O)O)C(=O)O.C(Cl)(Cl)Cl.C1CCCCC1
• Title of publication: Selective Binding ofcis-1,3,5-Cyclohexane Tricarboxylic Acid vs Its EpimerictransIsomer by a Tripodal Amidopyridine Receptor; Crystal Structures of the 1:1 Complexes
• Authors of publication: Ballester, Pablo; Capó, Magdalena; Costa, Antoni; Deyà, Pere M.; Gomila, Rosa; Decken, Andreas; Deslongchamps, Ghislain
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 267
• a: 15.8166 ± 0.0004 Å
• b: 15.9376 ± 0.0002 Å
• c: 16.5142 ± 0.0006 Å
• α: 68.705 ± 0.002°
• β: 66.989 ± 0.001°
• γ: 67.819 ± 0.002°
• Cell volume: 3432.7 ± 0.17 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: 0.2635
• Residual factor for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections: 0.3999
• Weighted residual factors for significantly intense reflections: 0.295
• Goodness-of-fit parameter for all reflections: 1.014
• Goodness-of-fit parameter for significantly intense reflections: 1.275
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No