Information card for entry 7102485

Structure parameters

• Formula: C28 H32 N8 O3
• Calculated formula: C28 H32 N8 O3
• SMILES: N1C(=O)[C@@]2(C[C@](C1=O)(CC(C2)(C(=O)Nc1c2ncccc2ccc1)C)C)C.n1(c2c(nc1)c(N)ncn2)CC.N1C(=O)[C@]2(C[C@@](C1=O)(CC(C2)(C(=O)Nc1c2ncccc2ccc1)C)C)C.n1(c2c(nc1)c(N)ncn2)CC
• 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: 8.097 ± 0.004 Å
• b: 9.35 ± 0.005 Å
• c: 18.786 ± 0.009 Å
• α: 76.19 ± 0.03°
• β: 78.45 ± 0.03°
• γ: 85.08 ± 0.03°
• Cell volume: 1352 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections: 0.1218
• Weighted residual factors for significantly intense reflections: 0.1065
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No