Information card for entry 7217431

Structure parameters

• Formula: C52 H52 Hg2 I6 N4 O8
• Calculated formula: C52 H52 Hg2 I6 N4 O8
• SMILES: c1cc(ccn1)[n+]1ccc(c2cc[n+](c3ccncc3)cc2)cc1.I[Hg]1(I)[I][Hg]([I]1)(I)I.O1c2cccc3c2cccc3OCCOCCOCCOc2cccc3c2cccc3OCCOCCOCC1
• 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: 10.039 ± 0.001 Å
• b: 11.7664 ± 0.0012 Å
• c: 13.0968 ± 0.0013 Å
• α: 93.757 ± 0.006°
• β: 106.866 ± 0.006°
• γ: 105.202 ± 0.007°
• Cell volume: 1411.8 ± 0.3 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: 0.1297
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.252
• Weighted residual factors for all reflections included in the refinement: 0.291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216367
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No