Information card for entry 7052235

Structure parameters

• Formula: C36 H38
• Calculated formula: C36 H38
• SMILES: c1cc(c2ccc(cc2)C#CC23CC4CC(C2)CC(C4)C3)ccc1C#CC12CC3CC(C1)CC(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: 6.401 ± 0.003 Å
• b: 9.533 ± 0.003 Å
• c: 11.538 ± 0.003 Å
• α: 103.85 ± 0.03°
• β: 92.84 ± 0.03°
• γ: 105.71 ± 0.03°
• Cell volume: 653.1 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections: 0.1163
• Weighted residual factors for significantly intense reflections: 0.105
• Goodness-of-fit parameter for all reflections: 0.994
• Goodness-of-fit parameter for significantly intense reflections: 1.027
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No