Information card for entry 4102853

Structure parameters

• Formula: C59 H53 Fe O4 P3
• Calculated formula: C59 H53 Fe O4 P3
• SMILES: [Fe]123456([P](CC(C[P]1(c1ccccc1)c1ccccc1)(C[P]2(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)[cH]1[cH]3[cH]4[cH]5[cH]61.O(C(=O)C#Cc1c(cc[cH-]1)C#CC(=O)OC)C
• 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: 9.9968 ± 0.0005 Å
• b: 25.255 ± 0.0012 Å
• c: 22.4254 ± 0.0011 Å
• α: 90°
• β: 96.173 ± 0.001°
• γ: 90°
• Cell volume: 5628.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No