Information card for entry 4118587

Structure parameters

• Formula: C54 H58 Si2
• Calculated formula: C54 H58 Si2
• SMILES: c12cc3c(c4c5c(c3C#C[Si](C(C)C)(C(C)C)C(C)C)cccc5ccc4)cc1cc1c(c2)c2cccc3cccc(c1C#C[Si](C(C)C)(C(C)C)C(C)C)c23
• 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: 8.41 ± 0.003 Å
• b: 9.846 ± 0.004 Å
• c: 14.02 ± 0.006 Å
• α: 73.046 ± 0.005°
• β: 77.078 ± 0.005°
• γ: 87.083 ± 0.005°
• Cell volume: 1082.2 ± 0.7 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No