Information card for entry 7102484

Structure parameters

• Formula: C29 H37 I N8 O4
• Calculated formula: C29 H37 I N8 O4
• SMILES: [I-].O=C1NC(=O)[C@]2(C[C@]1(C)CC(C(=O)Nc1c[n+](c3c(c1)cccc3)C)(C2)C)C.n1c2c(N)ncnc2n(c1)CC.O.[I-].O=C1NC(=O)[C@@]2(C[C@@]1(C)CC(C(=O)Nc1c[n+](c3c(c1)cccc3)C)(C2)C)C.n1c2c(N)ncnc2n(c1)CC.O
• Title of publication: H-Bonded complexes of adenine with Rebek imide receptors are stabilised by cation-pi interactions and destabilised by stacking with perfluoroaromatics.
• Authors of publication: Faraoni, Raffaella; Castellano, Ronald K; Gramlich, Volker; Diederich, François
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 4
• Pages of publication: 370 - 371
• a: 8.578 ± 0.002 Å
• b: 12.724 ± 0.003 Å
• c: 15.621 ± 0.003 Å
• α: 109.03 ± 0.03°
• β: 95.46 ± 0.03°
• γ: 102.4 ± 0.03°
• Cell volume: 1548.8 ± 0.6 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: 0.0752
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections: 0.1251
• Weighted residual factors for significantly intense reflections: 0.1093
• Goodness-of-fit parameter for all reflections: 1.153
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No