Information card for entry 4036659

Structure parameters

• Formula: C90 H50 O2
• Calculated formula: C90 H50 O2
• SMILES: c1ccc(Oc2ccccc2)cc1.c1c2C#Cc3cc4C#Cc5c6cc7c(C#Cc8cc(C#Cc9cccc%10c9cc2c(cc1)c%10)cc(C#Cc1c2c(ccc1)cc1c(c2)c(C#Cc(c3)c4)ccc1)c8)cccc7cc6ccc5.c1(ccccc1)Oc1ccccc1
• 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: 16.5811 ± 0.0003 Å
• b: 15.2702 ± 0.0003 Å
• c: 24.5373 ± 0.0005 Å
• α: 90°
• β: 100.308 ± 0.001°
• γ: 90°
• Cell volume: 6112.5 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No