Information card for entry 4071646

Structure parameters

• Formula: C22 H16 O2
• Calculated formula: C22 H16 O2
• SMILES: c1cccc2c3ccccc3C(c12)=CC(=O)c1ccc(OC)cc1
• Title of publication: Syntheses, Structures, and Dimerizations of Ferrocenyl- and Fluorenylideneallenes: Push−Pull Multiple Bonds?
• Authors of publication: Banide, Emilie V.; Ortin, Yannick; Chamiot, Bénédicte; Cassidy, Andrew; Niehaus, Jan; Moore, Angela; Seward, Corey M.; Müller-Bunz, Helge; McGlinchey, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 16
• Pages of publication: 4173
• a: 22.353 ± 0.003 Å
• b: 4.2632 ± 0.0006 Å
• c: 16.519 ± 0.002 Å
• α: 90°
• β: 94.393 ± 0.002°
• γ: 90°
• Cell volume: 1569.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0395
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No