Information card for entry 7216361

Structure parameters

• Formula: C58 H67.5 Br4 Cd Cl1.5 N4 O12
• Calculated formula: C58 H64.5 Br4 Cd Cl1.5 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: 11.1323 ± 0.0002 Å
• b: 20.1613 ± 0.0003 Å
• c: 28.3599 ± 0.0005 Å
• α: 91.835 ± 0.001°
• β: 100.902 ± 0.001°
• γ: 92.955 ± 0.001°
• Cell volume: 6236.29 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2281
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No