Information card for entry 7052455

Structure parameters

• Formula: C64 H78 Cl18 I2 N2 Na2 O14
• Calculated formula: C64 H78 Cl18 I2 N2 Na2 O14
• SMILES: [Na]123(I)[O]=C4c5c(C(=O)N4CCCCCC)cc4C(N(C(=O)c4c5)CCCCCC)=[O][Na]45(I)[O]6CCOc7cccc8c(cccc78)OCC[O]3CC[O]2CC[O]1CCOc1cccc2c1cccc2OCC[O]5CC[O]4CC6.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 10.8071 ± 0.0002 Å
• b: 11.2503 ± 0.0002 Å
• c: 18.3062 ± 0.0003 Å
• α: 78.4706 ± 0.0008°
• β: 81.8524 ± 0.0007°
• γ: 86.3758 ± 0.0012°
• Cell volume: 2157.41 ± 0.07 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0757
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No