Information card for entry 4102786

Structure parameters

• Formula: C62 H60 N8 O8
• Calculated formula: C62 H60 N8 O8
• SMILES: c1(ccccc1)C(c1ccccc1)CNC(=O)/N=N/C(=O)NCC(c1ccccc1)c1ccccc1.N1C(=O)c2cccc(c2)C(=O)NCc2ccc(CNC(=O)c3cccc(c3)C(=O)NCc3ccc(C1)cc3)cc2.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: 10.2051 ± 0.0005 Å
• b: 11.357 ± 0.0006 Å
• c: 13.873 ± 0.0007 Å
• α: 68.513 ± 0.002°
• β: 73.874 ± 0.002°
• γ: 64.295 ± 0.002°
• Cell volume: 1334.45 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No