Information card for entry 4036652

Structure parameters

• Formula: C84 H42 Cl6
• Calculated formula: C84 H42 Cl6
• SMILES: Clc1ccccc1Cl.Clc1ccccc1Cl.Clc1c(Cl)cccc1.c12c3cc4c(c(ccc4)C#Cc4cc5C#Cc6c7cc8c(cc7ccc6)cccc8C#Cc6cc(cc(c6)C#Cc1ccc3)C#Cc1c3c(cc6c(c(C#Cc(c4)c5)ccc6)c3)ccc1)c2
• 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: 15.231 ± 0.004 Å
• b: 15.402 ± 0.004 Å
• c: 18.805 ± 0.006 Å
• α: 92.352 ± 0.011°
• β: 110.492 ± 0.011°
• γ: 118.971 ± 0.009°
• Cell volume: 3493.8 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1039
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.2218
• Weighted residual factors for all reflections included in the refinement: 0.2402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No