Information card for entry 7153542

Structure parameters

• Formula: C56 H78 F12 N8 O12 P2
• Calculated formula: C56 H78 F12 N8 O12 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].c1(ccc(cc1)c1ccc(cc1)C(=O)[O-])C(=O)[O-].c12cccc(n1)C[NH2+]CCC[NH+](CCC[NH2+]Cc1cccc(C[NH2+]CCC[NH+](CCC[NH2+]C2)C)n1)C.O.O.[P](F)(F)(F)(F)(F)[F-].c1(ccc(cc1)c1ccc(cc1)C(=O)[O-])C(=O)[O-].O.O
• Title of publication: Supramolecular aggregates between carboxylate anions and an octaaza macrocyclic receptor
• Authors of publication: Cruz, Carla; Delgado, Rita; Drew, Michael G. B.; F�lix, V�tor
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 20
• Pages of publication: 2911 - 2918
• a: 8.04 ± 0.01 Å
• b: 28.57 ± 0.029 Å
• c: 13.42 ± 0.015 Å
• α: 90°
• β: 93.41 ± 0.1°
• γ: 90°
• Cell volume: 3077 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1522
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No