Information card for entry 4102787

Structure parameters

• Formula: C62 H62 N8 O8
• Calculated formula: C62 H62 N8 O8
• SMILES: c12cccc(c1)C(=O)NCc1ccc(CNC(=O)c3cccc(c3)C(=O)NCc3ccc(CNC2=O)cc3)cc1.N(CC(c1ccccc1)c1ccccc1)C(=O)NNC(=O)NCC(c1ccccc1)c1ccccc1.O.O
• Title of publication: Azodicarboxamides as Template Binding Motifs for the Building of Hydrogen-Bonded Molecular Shuttles
• Authors of publication: José Berná; Mateo Alajarín; Raúl-Angel Orenes
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10741 - 10747
• a: 10.8603 ± 0.0004 Å
• b: 18.963 ± 0.0007 Å
• c: 25.9552 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5345.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No