Information card for entry 1529478

Structure parameters

• Chemical name: [3.(TBA.Br)2]n
• 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 ų
• 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