Information card for entry 4067513

Structure parameters

• Formula: C44 H28 Cl2 O
• Calculated formula: C43 H26 O
• SMILES: O=C1C2(c3ccccc3c3ccccc23)C2=C(c3ccccc3)C3(c4ccccc4c4ccccc34)C2=C1c1ccccc1
• 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: 10.8528 ± 0.0008 Å
• b: 21.759 ± 0.0015 Å
• c: 13.7075 ± 0.001 Å
• α: 90°
• β: 90.513 ± 0.002°
• γ: 90°
• Cell volume: 3236.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No