Information card for entry 4113948

Structure parameters

• Formula: C49 H33 N
• Calculated formula: C49 H33 N
• SMILES: N#Cc1c(ccc(c1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Molecular Compasses and Gyroscopes with Polar Rotors: Synthesis and Characterization of Crystalline Forms
• Authors of publication: Zaira Dominguez; Tinh-A. V. Khuong; Hung Dang; Carlos N. Sanrame; Jose E. Nuñez; Miguel A. Garcia-Garibay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 8827 - 8837
• a: 15.812 ± 0.003 Å
• b: 20.338 ± 0.004 Å
• c: 10.741 ± 0.002 Å
• α: 90°
• β: 94.226 ± 0.004°
• γ: 90°
• Cell volume: 3444.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No