Information card for entry 7217429

Structure parameters

• Formula: C52 H52 Br6 Hg2 N4 O8
• Calculated formula: C52 H52 Br6 Hg2 N4 O8
• SMILES: c1([n+]2ccc(cc2)c2cc[n+](c3ccncc3)cc2)ccncc1.O1c2cccc3c2cccc3OCCOCCOCCOc2cccc3c2cccc3OCCOCCOCC1.Br[Hg]1(Br)[Br][Hg](Br)(Br)[Br]1
• 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: 9.8203 ± 0.0001 Å
• b: 11.5983 ± 0.0002 Å
• c: 12.8782 ± 0.0002 Å
• α: 94.835 ± 0.001°
• β: 106.333 ± 0.001°
• γ: 103.139 ± 0.001°
• Cell volume: 1353.42 ± 0.04 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: 0.0275
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216365
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No