Information card for entry 4102849

Structure parameters

• Formula: C16 H14 Fe
• Calculated formula: C16 H14 Fe
• SMILES: CC#C[c]12[cH]3[cH]4[cH]5[c]1(C#CC)[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• 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: 10.096 ± 0.008 Å
• b: 11.064 ± 0.01 Å
• c: 11.9103 ± 0.0014 Å
• α: 89.107 ± 0.008°
• β: 78.26 ± 0.008°
• γ: 75.326 ± 0.007°
• Cell volume: 1259.2 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No