Information card for entry 4067510

Structure parameters

• Formula: C42 H26
• Calculated formula: C42 H26
• SMILES: c1cccc2c3ccccc3C3(c12)C1=C(C2(c4ccccc4c4ccccc24)C=C1c1ccccc1)c1c3cccc1
• Title of publication: Different Reactivity Patterns of Trimethylsilyl- and Phenyl-Substituted Propargylallenes: Fe2(CO)9- and [Ag]±Promoted Cyclizations
• Authors of publication: Oulié, Pascal; Altes, Lena; Milosevic, Sandra; Bouteille, Romain; Müller-Bunz, Helge; McGlinchey, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 3
• Pages of publication: 676
• a: 22.645 ± 0.004 Å
• b: 17.311 ± 0.003 Å
• c: 14.296 ± 0.002 Å
• α: 90°
• β: 90.186 ± 0.004°
• γ: 90°
• Cell volume: 5604.1 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No