Information card for entry 1503610

Structure parameters

• Formula: C22 H18
• Calculated formula: C22 H18
• SMILES: c1ccccc1c1ccccc1C(=C\C=C)/c1ccccc1
• Title of publication: Cyclopropylmethyl palladium species from carbene migratory insertion: new routes to 1,3-butadienes.
• Authors of publication: Zhou, Lei; Ye, Fei; Zhang, Yan; Wang, Jianbo
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 922 - 925
• a: 8.9698 ± 0.0018 Å
• b: 18.143 ± 0.004 Å
• c: 9.6888 ± 0.0019 Å
• α: 90°
• β: 91.91 ± 0.03°
• γ: 90°
• Cell volume: 1575.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0794
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.291
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No