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Information card for entry 1529479
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Coordinates | 1529479.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | [3.(TBA.Br)2]n |
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Formula | C54 H88 Br2 N2 O6 |
Calculated formula | C54 H88 Br2 N2 O6 |
SMILES | c1(c(cc2c(c1)C1(c3c(cc(c(c3)O)O)C2(C2=CC(=O)C(=O)C=C12)C)C)O)O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[Br-].[Br-] |
Title of publication | Anion-templated hexagonal nanotubes |
Authors of publication | White, Nicholas G.; MacLachlan, Mark J. |
Journal of publication | Chem. Sci. |
Year of publication | 2015 |
Journal volume | 6 |
Journal issue | 11 |
Pages of publication | 6245 |
a | 39.896 ± 0.004 Å |
b | 39.896 ± 0.004 Å |
c | 18.0796 ± 0.0017 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 24922 ± 4 Å3 |
Cell temperature | 90 K |
Ambient diffraction temperature | 90 K |
Number of distinct elements | 5 |
Space group number | 161 |
Hermann-Mauguin space group symbol | R 3 c :H |
Hall space group symbol | R 3 -2"c |
Residual factor for all reflections | 0.0755 |
Residual factor for significantly intense reflections | 0.0573 |
Weighted residual factors for all reflections | 0.1415 |
Weighted residual factors for significantly intense reflections | 0.1264 |
Weighted residual factors for all reflections included in the refinement | 0.1415 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9515 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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