Information card for entry 4102850

Structure parameters

• Formula: C28 H18 Fe O2
• Calculated formula: C28 H18 Fe O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[c]49C#CC(=O)c1ccccc1)C#CC(=O)c1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 12.3912 ± 0.0008 Å
• b: 18.543 ± 0.0012 Å
• c: 19.2709 ± 0.0012 Å
• α: 91.317 ± 0.001°
• β: 105.934 ± 0.001°
• γ: 95.163 ± 0.001°
• Cell volume: 4235.2 ± 0.5 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: 0.0377
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No