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Information card for entry 4328559
Preview
Coordinates | 4328559.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H60 Cd2 I6 N4 O10 |
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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 Å3 |
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 |
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