Information card for entry 7154531

Structure parameters

• Formula: C46 H42 Br2 O2 Si2
• Calculated formula: C46 H42 Br2 O2 Si2
• SMILES: Brc1c(OC)ccc2CCc3c4c(c5cc6ccccc6cc5c(c4c4c(c3c12)c1c(Br)c(OC)ccc1CC4)C#C[Si](C)(C)C)C#C[Si](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: 11.917 ± 0.003 Å
• b: 15.959 ± 0.004 Å
• c: 25.657 ± 0.005 Å
• α: 72.399 ± 0.015°
• β: 76.618 ± 0.015°
• γ: 71.646 ± 0.012°
• Cell volume: 4364.2 ± 1.8 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No