Information card for entry 7154532

Structure parameters

• Formula: C49 H44 O3 Si2
• Calculated formula: C49 H44 O3 Si2
• SMILES: [Si](C#Cc1c2c(c(c3c4ccc5ccc(OC)c6c7c(OC)ccc8ccc(c13)c(c4c56)c78)C#C[Si](C)(C)C)cc1ccccc1c2)(C)(C)C.O=C(C)C
• Title of publication: A dinaphtho[8,1,2-cde:2',1',8'-uva]pentacene derivative and analogues: synthesis, structures, photophysical and electrochemical properties.
• Authors of publication: Li, Xiao-Jun; Li, Meng; Lu, Hai-Yan; Chen, Chuan-Feng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 28
• Pages of publication: 7628 - 7632
• a: 11.361 ± 0.005 Å
• b: 12.402 ± 0.005 Å
• c: 15.056 ± 0.005 Å
• α: 72.031 ± 0.018°
• β: 82.67 ± 0.02°
• γ: 89.49 ± 0.03°
• Cell volume: 2000.4 ± 1.4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.148
• Residual factor for significantly intense reflections: 0.1175
• Weighted residual factors for significantly intense reflections: 0.3062
• Weighted residual factors for all reflections included in the refinement: 0.3362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No