Information card for entry 7216359

Structure parameters

• Formula: C53 H56 Br6 N4 O9 Zn2
• Calculated formula: C53 H52 Br6 N4 O9 Zn2
• 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: 8.4959 ± 0.0001 Å
• b: 16.3216 ± 0.0002 Å
• c: 20.7112 ± 0.0003 Å
• α: 90°
• β: 97.903 ± 0.001°
• γ: 90°
• Cell volume: 2844.68 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2136
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No