Information card for entry 7111635

Structure parameters

• Formula: C21 H16
• Calculated formula: C21 H16
• SMILES: c1cc2c3c(c(c4ccccc4)c4c(c3)CC4)Cc2cc1
• Title of publication: Platinum-catalyzed cycloisomerization of 1,4-enynes via activation of a sp3-hybridized C‒H bond
• Authors of publication: Vasu, Dhananjayan; Das, Arindam; Liu, Rai-Shung
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 4115 - 4117
• a: 7.2738 ± 0.0002 Å
• b: 22.9796 ± 0.0006 Å
• c: 8.8198 ± 0.0002 Å
• α: 90°
• β: 101.426 ± 0.002°
• γ: 90°
• Cell volume: 1445 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No