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Information card for entry 4000073
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Coordinates | 4000073.cif |
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Original paper (by DOI) | HTML |
Common name | bis(guanidinium)(4,4'-biphenyldisulfonate).(1,8-dimethylnaphthalene) |
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Formula | C26 H32 N6 O6 S2 |
Calculated formula | C14 H20 N6 O6 S2 |
SMILES | [O-]S(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-].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 | 17.3485 ± 0.0012 Å |
b | 7.4584 ± 0.0005 Å |
c | 21.6256 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2798.2 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0961 |
Residual factor for significantly intense reflections | 0.0452 |
Weighted residual factors for significantly intense reflections | 0.0585 |
Weighted residual factors for all reflections included in the refinement | 0.0627 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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