Information card for entry 4023044

Structure parameters

• Formula: C28 H20
• Calculated formula: C28 H20
• SMILES: c1ccc2ccc3c4cc(c5ccc6ccccc6c5c4c(cc3c2c1)C)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: 7.2404 ± 0.0009 Å
• b: 10.3639 ± 0.0014 Å
• c: 12.95 ± 0.0017 Å
• α: 71.853 ± 0.002°
• β: 85.126 ± 0.003°
• γ: 75.511 ± 0.003°
• Cell volume: 894 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0781
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No