Information card for entry 1529476

Structure parameters

• Chemical name: [1.(TBA.Br)2]n
• Formula: C22 H18 Br2 O4
• Calculated formula: C22 H18 Br2 O4
• SMILES: c1(c(cc2c(c1)C1(c3c(cc(c(c3)O)O)C2(c2ccccc12)C)C)O)O.[Br-].[Br-].[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: 40.346 ± 0.014 Å
• b: 40.346 ± 0.014 Å
• c: 17.984 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 25352 ± 15 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 158
• Hermann-Mauguin space group symbol: P 3 c 1
• Hall space group symbol: P 3 -2"c
• Residual factor for all reflections: 0.1237
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections: 0.2646
• Weighted residual factors for significantly intense reflections: 0.2614
• Weighted residual factors for all reflections included in the refinement: 0.264
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9439
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No