Information card for entry 4033343

Structure parameters

• Formula: C50 H36 Cl1.64
• Calculated formula: C50 H36 Cl1.638
• Title of publication: Dibenzo[a,e]pentalenes with Low-Lying LUMO Energy Levels as Potential n-Type Materials.
• Authors of publication: Grenz, David C.; Schmidt, Maximilian; Kratzert, Daniel; Esser, Birgit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 2
• Pages of publication: 656 - 663
• a: 8.509 ± 0.007 Å
• b: 9.549 ± 0.008 Å
• c: 13.264 ± 0.011 Å
• α: 76.7 ± 0.05°
• β: 71.35 ± 0.05°
• γ: 68.51 ± 0.05°
• Cell volume: 942.3 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No