Information card for entry 7052454

Structure parameters

• Formula: C38 H56 I2 Li2 O14
• Calculated formula: C38 H56 I2 Li2 O14
• SMILES: c12cccc3c(cccc13)OCC[O]([Li]13([OH2])[OH]C)CC[O]1CC[O]3CCOc1cccc3c(cccc13)OCC[O]([Li]13([OH2])[OH]C)CC[O]1CC[O]3CCO2.[I-].[I-]
• Title of publication: Cation-reinforced donor-acceptor pseudorotaxanes
• Authors of publication: Pascu, Sofia I.; Jarrosson, Thibaut; Naumann, Christoph; Otto, Sijbren; Kaiser, Guido; Sanders, Jeremy K. M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 80
• a: 7.566 ± 0.001 Å
• b: 10.3074 ± 0.0014 Å
• c: 15.598 ± 0.002 Å
• α: 72.355 ± 0.002°
• β: 88.102 ± 0.002°
• γ: 81.429 ± 0.002°
• Cell volume: 1146.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.0367
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9607
• Diffraction radiation wavelength: 0.6923 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No