Information card for entry 7035831

Structure parameters

• Formula: C39 H45 Cl Fe P2
• Calculated formula: C39 H45 Cl Fe P2
• SMILES: [Fe]12345(Cl)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([cH]2[cH]3[c]4([cH]51)C(C)(C)C)C(C)(C)C
• 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: 43.9941 ± 0.0014 Å
• b: 11.9191 ± 0.0005 Å
• c: 26.0793 ± 0.0013 Å
• α: 90°
• β: 97.39 ± 0.005°
• γ: 90°
• Cell volume: 13561.6 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.737
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No