Information card for entry 4033498

Structure parameters

• Formula: C29 H17 Cl3
• Calculated formula: C29 H17 Cl3
• Title of publication: Synthesis of a Cyclophane Bearing Two Benz[a]anthracene Units Connected at the 5 and 7 Positions with Two Naphth-1,4-diyl Groups.
• Authors of publication: Thakellapalli, Haresh; Farajidizaji, Behzad; Li, Shuangjiang; Heller, Josef C.; Zhang, Yu; Akhmedov, Novruz G.; Milsmann, Carsten; Petersen, Jeffrey L.; Wang, Kung K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2455 - 2459
• a: 9.871 ± 0.0004 Å
• b: 13.501 ± 0.0005 Å
• c: 16.5306 ± 0.0006 Å
• α: 90°
• β: 97.2531 ± 0.0011°
• γ: 90°
• Cell volume: 2185.38 ± 0.14 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: 0.0685
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No