Information card for entry 4023045

Structure parameters

• Formula: C40 H32
• Calculated formula: C40 H32
• SMILES: c1c2c3ccccc3cc(c2c2ccccc2c1C)C
• Title of publication: Platinum-Catalyzed Chemoselectively Hydrative Dimerization of 2-Alkynyl-1-acetylbenzenes for One-Pot Facile Synthesis of Chrysene Derivatives
• Authors of publication: Arindam Das; Hsuan-Hung Liao; Rai-Shung Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9214 - 9218
• a: 18.328 ± 0.014 Å
• b: 5.544 ± 0.004 Å
• c: 27.29 ± 0.02 Å
• α: 90°
• β: 96.845 ± 0.014°
• γ: 90°
• Cell volume: 2753 ± 4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3892
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.56
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No