Information card for entry 7052237

Structure parameters

• Formula: C42 H48
• Calculated formula: C42 H48
• SMILES: c1(cc(cc(c1)C#CC12CC3CC(CC(C1)C3)C2)C#CC12CC3CC(CC(C1)C3)C2)C#CC12CC3CC(CC(C1)C3)C2
• Title of publication: Synthesis, crystalline inclusion and structural study of bulkily stoppered and rigid framework molecular constructions
• Authors of publication: Torsten Müller; Wilhelm Seichter; Edwin Weber
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 751
• a: 6.853 ± 0.003 Å
• b: 25.898 ± 0.003 Å
• c: 37.211 ± 0.003 Å
• α: 90 ± 0.03°
• β: 95.29 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 6576 ± 3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 2
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections: 0.2077
• Weighted residual factors for significantly intense reflections: 0.1852
• Goodness-of-fit parameter for all reflections: 1.079
• Goodness-of-fit parameter for significantly intense reflections: 1.089
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No