Information card for entry 4118567

Structure parameters

• Formula: C52 H44 Sn3
• Calculated formula: C52 H44 Sn3
• SMILES: [Sn](c1ccccc1c1c([Sn]2(c3ccccc3c3ccccc23)C)cccc1)(c1ccccc1c1ccccc1[Sn]1(c2ccccc2c2ccccc12)C)(C)C
• Title of publication: Stable Tetrabenzo-Chichibabin's Hydrocarbons: Tunable Ground State and Unusual Transition between Their Closed-Shell and Open-Shell Resonance Forms
• Authors of publication: Zebing Zeng; Young Mo Sung; Nina Bao; Davin Tan; Richmond Lee; José L. Zafra; Byung Sun Lee; Masatoshi Ishida; Jun Ding; Juan T. López Navarrete; Yuan Li; Wangdong Zeng; Dongho Kim; Kuo-Wei Huang; Richard D. Webster; Juan Casado; Jishan Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 14513 - 14525
• a: 12.2925 ± 0.0012 Å
• b: 13.3514 ± 0.0012 Å
• c: 15.382 ± 0.0014 Å
• α: 93.191 ± 0.002°
• β: 103.43 ± 0.002°
• γ: 114.838 ± 0.002°
• Cell volume: 2194.5 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0355
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No