Information card for entry 4067505

Structure parameters

• Formula: C43 H28 Cl2
• Calculated formula: C43 H28 Cl2
• SMILES: c1cccc2c3ccccc3C(c12)=C1C(=C(C1=C1c2ccccc2c2ccccc12)c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 8.4832 ± 0.0012 Å
• b: 14.22 ± 0.002 Å
• c: 12.4919 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1506.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No