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Information card for entry 1529478
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1529478.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 | [Br-].[Br-].Oc1c(O)cc2c(c1)C1(c3c(cc(O)c(O)c3)C2(C2=CC(=O)C(=O)C=C12)C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC |
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 | 39.973 ± 0.004 Å |
b | 39.973 ± 0.004 Å |
c | 18.0631 ± 0.0018 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 24995 ± 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 | 0.0559 |
Residual factor for significantly intense reflections | 0.0506 |
Weighted residual factors for all reflections | 0.1033 |
Weighted residual factors for significantly intense reflections | 0.1 |
Weighted residual factors for all reflections included in the refinement | 0.103 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9136 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1529478.html
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