Information card for entry 4328560

Structure parameters

• Formula: C52 H52 Cl6 Hg2 N4 O8
• Calculated formula: C52 H52 Cl6 Hg2 N4 O8
• SMILES: n1ccc(cc1)[n+]1ccc(c2cc[n+](c3ccncc3)cc2)cc1.O1c2cccc3c2cccc3OCCOCCOCCOc2cccc3c2cccc3OCCOCCOCC1.[Cl]1[Hg](Cl)(Cl)[Cl][Hg]1(Cl)Cl
• Title of publication: Blue-Colored, Linear Rigid-Axle [2]Pseudorotaxanes: Metal-Binding Properties, Crystal Structures, and Blue/Red Dichroism
• Authors of publication: Isurika R. Fernando; Gellert Mezei
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3156 - 3160
• a: 9.7025 ± 0.0002 Å
• b: 11.5838 ± 0.0003 Å
• c: 12.6269 ± 0.0003 Å
• α: 98.55 ± 0.001°
• β: 103.965 ± 0.001°
• γ: 101.351 ± 0.001°
• Cell volume: 1321.26 ± 0.05 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: 0.0626
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No