Information card for entry 4111368

Structure parameters

• Formula: C18 H28 Fe P2
• Calculated formula: C18 H28 Fe P2
• SMILES: [Fe]123456([P](CC[P]1(C)C)(C)C)[c]1([cH]5[cH]4[cH]3[cH]21)CCC1=CC=CC61
• 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: 7.9539 ± 0.0004 Å
• b: 13.9194 ± 0.0009 Å
• c: 16.1807 ± 0.0008 Å
• α: 90°
• β: 102.218 ± 0.004°
• γ: 90°
• Cell volume: 1750.85 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1114
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No