Information card for entry 4071642

Structure parameters

• Formula: C25 H18 Fe O
• Calculated formula: C25 H18 Fe O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C#CC1(O)c2c(cccc2)c2c1cccc2)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 11.1696 ± 0.0007 Å
• b: 12.1768 ± 0.0007 Å
• c: 14.8291 ± 0.0009 Å
• α: 70.257 ± 0.001°
• β: 76.117 ± 0.001°
• γ: 70.514 ± 0.001°
• Cell volume: 1771.11 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No