Information card for entry 4102851

Structure parameters

• Formula: C18 H14 Fe O4
• Calculated formula: C18 H14 Fe O4
• SMILES: [Fe]12345678([c]9(C#CC(=O)OC)[c]2(C#CC(=O)OC)[cH]3[cH]4[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: A Photochemical Metallocene Route to Anionic Enediynes: Synthesis, Solid-State Structures, and ab Initio Computations on Cyclopentadienidoenediynes
• Authors of publication: Joseph M. O'Connor; Kim K. Baldridge; Betsy L. Rodgers; Marissa Aubrey; Ryan L. Holland; W. Scott Kassel; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11030 - 11032
• a: 10.2259 ± 0.0006 Å
• b: 11.7586 ± 0.0007 Å
• c: 13.5232 ± 0.0008 Å
• α: 100.77 ± 0.001°
• β: 103.04 ± 0.001°
• γ: 94.48 ± 0.001°
• Cell volume: 1543.89 ± 0.16 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: 0.0349
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No