Information card for entry 4001078

Structure parameters

• Formula: C46 H54 Si2
• Calculated formula: C46 H54 Si2
• SMILES: CC([Si](C(C)C)(C(C)C)C#Cc1c2ccc3c4c2c(c2c1cccc2)ccc4c(c1c3cccc1)C#C[Si](C(C)C)(C(C)C)C(C)C)C
• Title of publication: Dibenzo[b,def]chrysene Derivatives: Solution-Processable Small Molecules that Deliver High Power-Conversion Efficiencies in Bulk Heterojunction Solar Cells
• Authors of publication: Winzenberg, Kevin N.; Kemppinen, Peter; Fanchini, Giovanni; Bown, Mark; Collis, Gavin E.; Forsyth, Craig M.; Hegedus, Katalin; Singh, Th. Birendra; Watkins, Scott E.
• Journal of publication: Chemistry of Materials
• Year of publication: 2009
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 5701
• a: 8.0322 ± 0.0004 Å
• b: 8.4306 ± 0.0005 Å
• c: 16.3624 ± 0.001 Å
• α: 88.66 ± 0.003°
• β: 81.815 ± 0.003°
• γ: 61.977 ± 0.002°
• Cell volume: 966.93 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0817
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No