Information card for entry 7217427

Structure parameters

• Formula: C58 H68 Cd2 I6 N4 O12
• Calculated formula: C58 H60 Cd2 I6 N4 O12
• Title of publication: Metal-binding studies of linear rigid-axle [2]pseudorotaxanes with in situ generated anionic metal halide complexes
• Authors of publication: Fernando, Isurika R.; Mo, Yirong; Mezei, Gellert
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 31
• Pages of publication: 7320
• a: 11.3078 ± 0.0004 Å
• b: 11.4735 ± 0.0004 Å
• c: 15.1493 ± 0.0005 Å
• α: 69.17 ± 0.002°
• β: 77.757 ± 0.002°
• γ: 72.357 ± 0.002°
• Cell volume: 1738.56 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216363
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No