Information card for entry 7028134

Structure parameters

• Formula: C81 H78 B Fe P5
• Calculated formula: C81 H78 B Fe P5
• SMILES: [FeH]12([P]#CC(C)(C)C)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Stepwise reduction of a phosphaalkyne PC bond to a phosphaalkene and a phosphine at the FeH(dppe)2 centre. Crystal and molecular structure of the η1-co-ordinated phosphaalkyne complex trans-[FeH(η1-PCBut)(dppe)2][BPh4]
• Authors of publication: Meidine, Mohamed F.; Amélia N. D. A.Lemos, Maria; Pombeiro, Armando J. L.; Nixon, John F.; Hitchcock, Peter B.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 19
• Pages of publication: 3319
• a: 11.186 ± 0.003 Å
• b: 17.812 ± 0.004 Å
• c: 34.237 ± 0.009 Å
• α: 90°
• β: 98.86 ± 0.02°
• γ: 90°
• Cell volume: 6740 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1015
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections: 0.1719
• Weighted residual factors for significantly intense reflections: 0.1022
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No