Information card for entry 7000779

Structure parameters

• Formula: C43 H42 F6 Fe O2 P2 Si
• Calculated formula: C43 H42 F6 Fe O2 P2 Si
• SMILES: C1(=CC2(C=C(c3c(cc(cc3)C)C)[P]1(c1c2cccc1)[Fe]1234([c]5([cH]1[cH]2[cH]3[cH]45)[Si](C)(C)C)(C#[O])C#[O])c1ccccc1)c1c(cc(cc1)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Coordination chemistry of 2,6-dixylyl-4-phenylphosphabarrelene with selected transition metals
• Authors of publication: Wallis, Christopher; Edwards, Peter G.; Hanton, Martin; Newman, Paul D.; Stasch, Andreas; Jones, Cameron; Tooze, Robert P.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 12
• Pages of publication: 2170 - 2177
• a: 17.285 ± 0.004 Å
• b: 18.104 ± 0.004 Å
• c: 12.811 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4008.9 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No