Information card for entry 4036787

Structure parameters

• Formula: C32 H24 Cl6 O8
• Calculated formula: C32 H24 Cl6 O8
• Title of publication: Face-to-Face Packing of 2,3,9,10-Tetrasubstituted Pentacene Derivatives Revealed through a Solid State [4 + 4] Thermal Cycloaddition and Molecular Dynamic Simulation.
• Authors of publication: Pal, Bikash; Lin, Bo-Chao; Dela Cerna, Mark Vincent Carreon; Hsu, Chao-Ping; Lin, Chih-Hsiu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6223 - 6234
• a: 13.9275 ± 0.0004 Å
• b: 12.9024 ± 0.0004 Å
• c: 19.0049 ± 0.0006 Å
• α: 90°
• β: 98.603 ± 0.001°
• γ: 90°
• Cell volume: 3376.72 ± 0.18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.125
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.2264
• Weighted residual factors for all reflections included in the refinement: 0.2682
• 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