Information card for entry 4123160

Structure parameters

• Formula: C16 H15
• Calculated formula: C16 H15
• SMILES: c1[c](cc2cc(cc3cc(cc1c23)C)C)C
• Title of publication: Evidence of σ- and π-Dimerization in a Series of Phenalenyls.
• Authors of publication: Mou, Zhongyu; Uchida, Kazuyuki; Kubo, Takashi; Kertesz, Miklos
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141216073244005
• a: 8.157 ± 0.0013 Å
• b: 8.8163 ± 0.0013 Å
• c: 9.1728 ± 0.0015 Å
• α: 61.817 ± 0.004°
• β: 75.861 ± 0.004°
• γ: 78.188 ± 0.004°
• Cell volume: 560.75 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1255
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.2669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No