Information card for entry 1502878

Structure parameters

• Formula: C102 H148 Cl6 Si16
• Calculated formula: C102 H148 Cl6 Si16
• SMILES: [Si]([Si](C)(C)C)([Si](C)(C)C)([Si](C)(C)C)C#Cc1c2cc3cc4ccccc4cc3cc2c(c2cc3ccccc3cc12)C#C[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C.C(CCl)Cl.C(CCl)Cl
• Title of publication: Synthesis and stability of soluble hexacenes.
• Authors of publication: Purushothaman, Balaji; Parkin, Sean R.; Anthony, John E.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2060 - 2063
• a: 15.3659 ± 0.0002 Å
• b: 16.6076 ± 0.0002 Å
• c: 23.6656 ± 0.0004 Å
• α: 94.914 ± 0.0005°
• β: 96.4665 ± 0.0006°
• γ: 100.734 ± 0.0006°
• Cell volume: 5860.54 ± 0.14 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0957
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No