Information card for entry 4036651

Structure parameters

• Formula: C198 H192 N22 O11
• Calculated formula: C198 H192 N22 O11
• SMILES: c12cc3C#Cc4c5cc6c(C#Cc7cc(C#Cc8c9cc%10c(C#C1)cccc%10cc9ccc8)cc(C#Cc1c8cc9c(cc8ccc1)cccc9C#Cc(c3)c2)c7)cccc6cc5ccc4.c12cc3c4cc2cccc1C#Cc1cc2cc(c1)C#Cc1c5cc6c(cc5ccc1)cccc6C#Cc1cc(cc(C#Cc3ccc4)c1)C#Cc1c3cc4c(C#C2)cccc4cc3ccc1.O=C1N(CCCN1C)C.N1(CCCN(C1=O)C)C.N1(C(=O)N(CCC1)C)C.N1(CCCN(C1=O)C)C.O=C1N(C)CCCN1C.N1(CCCN(C1=O)C)C.N1(CCCN(C)C1=O)C.C1CCN(C(=O)N1C)C.C1CCN(C(=O)N1C)C.N1(C)C(=O)N(C)CCC1.O=C1N(C)CCCN1C
• 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: 15.7178 ± 0.0002 Å
• b: 24.0271 ± 0.0004 Å
• c: 24.33 ± 0.0004 Å
• α: 69.559 ± 0.001°
• β: 77.422 ± 0.001°
• γ: 75.919 ± 0.001°
• Cell volume: 8261.4 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1206
• Residual factor for significantly intense reflections: 0.1034
• Weighted residual factors for significantly intense reflections: 0.342
• Weighted residual factors for all reflections included in the refinement: 0.3662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.6
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No