Information card for entry 7035826

Structure parameters

• Formula: C66 H64 Br4 Fe2 P4
• Calculated formula: C66 H64 Br4 Fe2 P4
• SMILES: c1(ccccc1)[P]1(c2ccccc2)CC[P](c2ccccc2)(c2ccccc2)[Fe]([P](c2ccccc2)(c2ccccc2)CC[P](c2ccccc2)(c2ccccc2)[Fe]1(Br)Br)(Br)Br.Cc1ccccc1.Cc1ccccc1
• Title of publication: Synthesis and characterisation of halide, separated ion pair, and hydride cyclopentadienyl iron bis(diphenylphosphino)ethane derivatives.
• Authors of publication: Patel, Dipti; Wooles, Ashley; Cornish, Andrew D.; Steven, Lindsey; Davies, E. Stephen; Evans, David J.; McMaster, Jonathan; Lewis, William; Blake, Alexander J.; Liddle, Stephen T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 31
• Pages of publication: 14159 - 14177
• a: 18.7638 ± 0.0005 Å
• b: 22.9601 ± 0.0005 Å
• c: 14.2032 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6119 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1345
• Residual factor for significantly intense reflections: 0.1321
• Weighted residual factors for significantly intense reflections: 0.3029
• Weighted residual factors for all reflections included in the refinement: 0.3037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.332
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No