Information card for entry 4122001

Structure parameters

• Formula: C42 H52 Si2
• Calculated formula: C42 H52 Si2
• SMILES: c1c2c(c3ccccc3c2cc2c(c3ccccc3c12)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Experimental and Computational Studies of the Neutral and Reduced States of Indeno[1,2-b]fluorene.
• Authors of publication: Rose, Bradley D.; Sumner, Natalie J.; Filatov, Alexander S.; Peters, Steven J.; Zakharov, Lev N.; Petrukhina, Marina A.; Haley, Michael M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 25
• Pages of publication: 9181 - 9189
• a: 11.393 ± 0.003 Å
• b: 16.693 ± 0.004 Å
• c: 11.163 ± 0.002 Å
• α: 90°
• β: 119.083 ± 0.004°
• γ: 90°
• Cell volume: 1855.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.1955
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No