Information card for entry 7217430

Structure parameters

• Formula: C77 H80 Br12 Hg4 N8 O11
• Calculated formula: C77 H76 Br12 Hg4 N8 O11
• 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: 10.9943 ± 0.0002 Å
• b: 15.1689 ± 0.0002 Å
• c: 15.5408 ± 0.0003 Å
• α: 111.58 ± 0.001°
• β: 101.951 ± 0.001°
• γ: 104.728 ± 0.001°
• Cell volume: 2196.87 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1136
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216366
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No