Information card for entry 4027747

Structure parameters

• Formula: C44 H44
• Calculated formula: C44 H44
• SMILES: c12c3c(c1c(c1c(c2C#CCCCC)cccc1)C#CCCCC)c(c1c(c3C#CCCCC)cccc1)C#CCCCC
• Title of publication: Synthesis of 1,8,9,16-Tetrakis(trimethylsilyl)tetra-cata-tetrabenzoquadrannulene
• Authors of publication: Bharat Kumar; Benjamin T. King
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10617 - 10622
• a: 8.2772 ± 0.0002 Å
• b: 9.244 ± 0.0002 Å
• c: 22.2287 ± 0.0005 Å
• α: 94.95°
• β: 91.91°
• γ: 103.19°
• Cell volume: 1647.3 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No