Information card for entry 1503861

Structure parameters

• Formula: C44 H52 O2 Si2
• Calculated formula: C44 H52 O2 Si2
• SMILES: [Si](C#C[C@@H]1c2ccccc2C(=O)c2c1cc1C(=O)c3ccccc3[C@H](c1c2)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C.[Si](C#C[C@H]1c2ccccc2C(=O)c2c1cc1C(=O)c3ccccc3[C@@H](c1c2)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C
• Title of publication: Synthesis, crystal structure, and physical properties of 7,14-disubstituted pentacene-5,12-diones containing a methylenequinoid structure.
• Authors of publication: Nishida, Jun-Ichi; Fujiwara, Yujiro; Yamashita, Yoshiro
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1813 - 1816
• a: 14.2666 ± 0.0007 Å
• b: 11.6671 ± 0.0006 Å
• c: 23.426 ± 0.0014 Å
• α: 90°
• β: 105.495 ± 0.0018°
• γ: 90°
• Cell volume: 3757.5 ± 0.4 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No