Information card for entry 4067503

Structure parameters

• Formula: C42 H26
• Calculated formula: C42 H26
• SMILES: c1cccc2c3ccccc3C(=C=C(c3ccccc3)C3(c4ccccc4c4ccccc34)C#Cc3ccccc3)c12
• 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: 8.8808 ± 0.001 Å
• b: 8.9416 ± 0.001 Å
• c: 19.076 ± 0.002 Å
• α: 87.529 ± 0.002°
• β: 78.066 ± 0.002°
• γ: 72.726 ± 0.002°
• Cell volume: 1414.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No