Information card for entry 4113906

Structure parameters

• Formula: C76 H88 N10 O10
• Calculated formula: C76 H88 N10 O10
• SMILES: C1NC(=O)c2cc(C(=O)NCc3ccc(cc3)CNC(=O)c3cc(ccc3)C(=O)NCc3ccc1cc3)ccc2.C(CNC(=O)CCC(=O)NCC(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)N(C)C.O=CN(C)C.C(=O)N(C)C.C(=O)N(C)C
• 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: 9.8887 ± 0.0005 Å
• b: 13.1481 ± 0.0006 Å
• c: 15.3131 ± 0.0007 Å
• α: 108.03 ± 0.001°
• β: 106.053 ± 0.001°
• γ: 101.948 ± 0.001°
• Cell volume: 1723.59 ± 0.14 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: 0.1902
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections: 0.2659
• Weighted residual factors for significantly intense reflections: 0.1894
• Goodness-of-fit parameter for all reflections: 0.975
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No