Information card for entry 4328559

Structure parameters

• Formula: C54 H60 Cd2 I6 N4 O10
• Calculated formula: C54 H60 Cd2 I6 N4 O10
• SMILES: [Cd](I)(I)(I)[n]1ccc([n+]2ccc(cc2)c2cc[n+](cc2)c2cc[n]([Cd](I)(I)I)cc2)cc1.O1c2cccc3c2cccc3OCCOCCOCCOc2cccc3c2cccc3OCCOCCOCC1.OC.OC
• 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: 9.8786 ± 0.0002 Å
• b: 16.816 ± 0.0003 Å
• c: 20.8803 ± 0.0003 Å
• α: 98.642 ± 0.001°
• β: 102.633 ± 0.001°
• γ: 105.015 ± 0.001°
• Cell volume: 3189.31 ± 0.1 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: 0.2182
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No