Information card for entry 4111366

Structure parameters

• Formula: C38 H38 Fe P2 Si
• Calculated formula: C38 H38 Fe P2 Si
• SMILES: [Fe]123456([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([Si](C7C6=CC=C7)(C)C)[cH]2[cH]3[cH]4[cH]51
• Title of publication: Strain-Controlled, Photochemically, or Thermally Promoted Haptotropic Shifts of Cyclopentadienyl Ligands in Group 8 Metallocenophanes
• Authors of publication: David E. Herbert; Makoto Tanabe; Sara C. Bourke; Alan J. Lough; Ian Manners
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4166 - 4176
• a: 8.9389 ± 0.0002 Å
• b: 17.1939 ± 0.0002 Å
• c: 20.8647 ± 0.0004 Å
• α: 90°
• β: 95.749 ± 0.0009°
• γ: 90°
• Cell volume: 3190.66 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0698
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No