Information card for entry 4113907

Structure parameters

• Formula: C64 H60 N6 O6
• Calculated formula: C64 H60 N6 O6
• SMILES: C1NC(=O)c2cc(ccc2)C(=O)NCc2ccc(CNC(=O)c3cc(ccc3)C(=O)NCc3ccc1cc3)cc2.C(=O)(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• Title of publication: Electrochemically Switchable Hydrogen-Bonded Molecular Shuttles
• Authors of publication: Alessio Altieri; Francesco G. Gatti; Euan R. Kay; David A. Leigh; David Martel; Francesco Paolucci; Alexandra M. Z. Slawin; Jenny K. Y. Wong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 8644 - 8654
• a: 9.7938 ± 0.0009 Å
• b: 16.1609 ± 0.0014 Å
• c: 16.8676 ± 0.0015 Å
• α: 90°
• β: 104.956 ± 0.002°
• γ: 90°
• Cell volume: 2579.3 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3409
• Residual factor for significantly intense reflections: 0.1114
• Weighted residual factors for significantly intense reflections: 0.1964
• Weighted residual factors for all reflections included in the refinement: 0.284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No