Information card for entry 4123158

Structure parameters

• Formula: C16 H15
• Calculated formula: C16 H15
• SMILES: [C@H]1(C(=Cc2cc(cc3cc(cc1c23)C)C)C)[C@@H]1C(=Cc2cc(cc3cc(cc1c23)C)C)C.[C@@H]1(C(=Cc2cc(cc3cc(cc1c23)C)C)C)[C@H]1C(=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: 10.4471 ± 0.0004 Å
• b: 11.2032 ± 0.0003 Å
• c: 19.9952 ± 0.0006 Å
• α: 93.7663 ± 0.001°
• β: 99.8235 ± 0.001°
• γ: 90.3569 ± 0.001°
• Cell volume: 2300.6 ± 0.13 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No