Information card for entry 4072763

Structure parameters

• Formula: C42 H39 Fe I P2
• Calculated formula: C42 H39 Fe I P2
• SMILES: [I-].[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(=C=C(C=CC)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: Deprotonation of Iron Vinylidene Complexes Containing a dppe Ligand
• Authors of publication: Yen, Yung-Sheng; Lin, Ying-Chih; Liu, Yi-Hung; Wang, Yu
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 1250
• a: 10.8452 ± 0.0002 Å
• b: 23.4185 ± 0.0004 Å
• c: 14.5877 ± 0.0003 Å
• α: 90°
• β: 104.969 ± 0.0012°
• γ: 90°
• Cell volume: 3579.23 ± 0.12 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0851
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No