Information card for entry 4036658

Structure parameters

• Formula: C59 H29 Cl4 F9 O9 S3
• Calculated formula: C59 H29 Cl4 F9 O9 S3
• SMILES: S(=O)(=O)(Oc1c2cc3c(C#Cc4cc(C#Cc5c6cc7c(OS(=O)(=O)C(F)(F)F)cccc7cc6ccc5)cc(c4)C#Cc4c5cc6c(cccc6OS(=O)(=O)C(F)(F)F)cc5ccc4)cccc3cc2ccc1)C(F)(F)F.ClC(C(Cl)Cl)Cl
• Title of publication: Anthraphane: An Anthracene-Based, Propeller-Shaped D(3h)-Symmetric Hydrocarbon Cyclophane and Its Layered Single Crystal Structures.
• Authors of publication: Servalli, Marco; Trapp, Nils; Wörle, Michael; Klärner, Frank-Gerrit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 2572 - 2580
• a: 13.642 ± 0.002 Å
• b: 14.778 ± 0.003 Å
• c: 15.643 ± 0.003 Å
• α: 108.404 ± 0.004°
• β: 110.867 ± 0.003°
• γ: 98.818 ± 0.004°
• Cell volume: 2667.5 ± 0.9 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No