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Information card for entry 4000068
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Coordinates | 4000068.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 98296 |
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Formula | C26 H32 N6 O6 S2 |
Calculated formula | C26 H32 N6 O6 S2 |
SMILES | [O-]S(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-].Cc1cccc2c1cccc2C.NC(=[NH2+])N.NC(=[NH2+])N |
Title of publication | Shape-Selective Separation of Molecular Isomers with Tunable Hydrogen-Bonded Host Frameworks |
Authors of publication | Pivovar, Adam M.; Holman, K. Travis; Ward, Michael D. |
Journal of publication | Chemistry of Materials |
Year of publication | 2001 |
Journal volume | 13 |
Journal issue | 9 |
Pages of publication | 3018 |
a | 7.308 ± 0.0004 Å |
b | 7.4666 ± 0.0005 Å |
c | 15.0563 ± 0.0009 Å |
α | 90.319 ± 0.001° |
β | 97.553 ± 0.001° |
γ | 118.995 ± 0.001° |
Cell volume | 710.08 ± 0.08 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0842 |
Residual factor for significantly intense reflections | 0.0681 |
Weighted residual factors for all reflections | 0.1938 |
Weighted residual factors for significantly intense reflections | 0.1692 |
Goodness-of-fit parameter for all reflections | 1.001 |
Goodness-of-fit parameter for significantly intense reflections | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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