Information card for entry 4036654

Structure parameters

• Formula: C75 H37 N
• Calculated formula: C75 H37 N
• SMILES: c12cc3C#Cc4c5cc6c(cc5ccc4)cccc6C#Cc4cc(cc(C#Cc5c6cc7c(cccc7C#Cc(c1)c3)cc6ccc5)c4)C#Cc1c3cc4c(C#C2)cccc4cc3ccc1.n1cccc2ccccc12
• 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: 13.2486 ± 0.0011 Å
• b: 14.4507 ± 0.0012 Å
• c: 14.8798 ± 0.0012 Å
• α: 91.989 ± 0.002°
• β: 102.018 ± 0.002°
• γ: 115.489 ± 0.002°
• Cell volume: 2490.1 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1239
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.262
• Weighted residual factors for all reflections included in the refinement: 0.2979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No