Information card for entry 4113142

Structure parameters

• Chemical name: 6-ferrocenyl-2-4-diisopropylidenecycloheptanone
• Formula: C23 H28 Fe O
• Calculated formula: C23 H28 Fe O
• SMILES: O=C1C(=C(C)C)CC(=C(C)C)CC(C1)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Specific Synthesis of 1,2- and 1,3-Dialkylidenecycloheptanes by [3+2+2] Cyclization of Alkenyl Fischer Carbene Complexes and Allenes
• Authors of publication: José Barluenga; Rubén Vicente; Pablo Barrio; Luis A. López; Miguel Tomás; Javier Borge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 14354 - 14355
• a: 21.563 ± 0.0002 Å
• b: 9.077 ± 0.0002 Å
• c: 10.099 ± 0.0007 Å
• α: 90°
• β: 101.49 ± 0.0011°
• γ: 90°
• Cell volume: 1937.04 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0897
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No