Information card for entry 4071645

Structure parameters

• Formula: C21 H14 O
• Calculated formula: C21 H14 O
• SMILES: c1cccc2c3ccccc3C(c12)=CC(=O)c1ccccc1
• 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: 8.8665 ± 0.0008 Å
• b: 16.4 ± 0.0014 Å
• c: 10.046 ± 0.0009 Å
• α: 90°
• β: 103.966 ± 0.001°
• γ: 90°
• Cell volume: 1417.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No