Information card for entry 7005840

Structure parameters

• Formula: C64 H80 Cl6 I2 N2 Na2 O16
• Calculated formula: C64 H80 Cl6 I2 N2 Na2 O16
• 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: 10.7604 ± 0.0005 Å
• b: 23.6245 ± 0.0006 Å
• c: 15.4728 ± 0.0006 Å
• α: 90°
• β: 107.281 ± 0.001°
• γ: 90°
• Cell volume: 3755.8 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• 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: 0.1052
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No