Information card for entry 2011013

Structure parameters

• Chemical name: 4,13-(1,8 octandioxy)-hexahelicen
• Formula: C34 H30 O2
• Calculated formula: C34 H30 O2
• SMILES: O1c2cccc3c2ccc2ccc4ccc5ccc6c(OCCCCCCCC1)cccc6c5c4c32
• Title of publication: Two strained hexahelicenophanes
• Authors of publication: Meier, Herbert; Schwertel, Manfred; Schollmeyer, Dieter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 684 - 686
• a: 18.1447 ± 0.0004 Å
• b: 12.3799 ± 0.0003 Å
• c: 10.8228 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2431.12 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes