Information card for entry 4118566

Structure parameters

• Formula: C36.5 H37 Cl3
• Calculated formula: C36.5 H37 Cl3
• 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: 11.7349 ± 0.0019 Å
• b: 15.925 ± 0.003 Å
• c: 19.034 ± 0.003 Å
• α: 99.153 ± 0.004°
• β: 103.775 ± 0.004°
• γ: 105.18 ± 0.003°
• Cell volume: 3239.8 ± 1 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: 0.1688
• Residual factor for significantly intense reflections: 0.1258
• Weighted residual factors for significantly intense reflections: 0.3284
• Weighted residual factors for all reflections included in the refinement: 0.3605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No