Information card for entry 7005843

Structure parameters

• Formula: C70 H82 Cl24 I2 N2 Na2 O14
• Calculated formula: C70 H82 Cl24 I2 N2 Na2 O14
• SMILES: [Na]123([O]=C4N(C(=O)c5c6c4ccc4C(=O)N(C(=[O][Na]78([O]9CCOc%10cc%11ccc(OCC[O]3CC[O]2CC[O]1CCOc1cc2ccc(OCC[O]8CC[O]7CC9)cc2cc1)cc%11cc%10)I)c(c64)cc5)CCCCCC)CCCCCC)I.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.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: Structures and solution dynamics of pseudorotaxanes mediated by alkali-metal cations.
• Authors of publication: Pascu, Sofia I.; Naumann, Christoph; Kaiser, Guido; Bond, Andrew D.; Sanders, Jeremy K. M.; Jarrosson, Thibaut
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 35
• Pages of publication: 3874 - 3884
• a: 11.0338 ± 0.0003 Å
• b: 13.4294 ± 0.0003 Å
• c: 17.6513 ± 0.0004 Å
• α: 68.066 ± 0.001°
• β: 81.761 ± 0.001°
• γ: 86.115 ± 0.001°
• Cell volume: 2400.87 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0983
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1872
• Weighted residual factors for all reflections included in the refinement: 0.2044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No