Information card for entry 4036655

Structure parameters

• Formula: C96 H84 N6 O6
• Calculated formula: C96 H84 N6 O6
• SMILES: c12cc3c4cc1c(C#Cc1cc5C#Cc6c7c(cc8c(c7)c(C#Cc7cc(C#Cc9c%10cc%11c(cc%10ccc9)cccc%11C#Cc(c5)c1)cc(C#Cc4ccc3)c7)ccc8)ccc6)ccc2.C1CCC(=O)N1C.C1CCC(=O)N1C.C1CCC(=O)N1C.C1CCC(=O)N1C.C1CCC(=O)N1C.C1CCC(=O)N1C
• 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: 16.4148 ± 0.0008 Å
• b: 16.4148 ± 0.0008 Å
• c: 50.878 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11872.2 ± 1.1 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.3669
• Weighted residual factors for all reflections included in the refinement: 0.3849
• Goodness-of-fit parameter for all reflections included in the refinement: 2.165
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No