Information card for entry 4118586

Structure parameters

• Formula: C52 H60 Si2
• Calculated formula: C52 H60 Si2
• SMILES: c1c2c(cc3c1c1c(ccc4cccc(c14)c3C#C[Si](C(C)C)(C(C)C)C(C)C)C)c1c(ccc3cccc(c13)c2C#C[Si](C(C)C)(C(C)C)C(C)C)C
• Title of publication: Kinetically Blocked Stable Heptazethrene and Octazethrene: Closed-Shell or Open-Shell in the Ground State?
• Authors of publication: Yuan Li; Wee-Kuan Heng; Byung Sun Lee; Naoki Aratani; José L. Zafra; Nina Bao; Richmond Lee; Young Mo Sung; Zhe Sun; Kuo-Wei Huang; Richard D. Webster; Juan T. López Navarrete; Dongho Kim; Atsuhiro Osuka; Juan Casado; Jun Ding; Jishan Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 14913 - 14922
• a: 18.548 ± 0.006 Å
• b: 19.178 ± 0.006 Å
• c: 13.92 ± 0.005 Å
• α: 90°
• β: 122.838 ± 0.004°
• γ: 90°
• Cell volume: 4160 ± 2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No