Information card for entry 7034157

Structure parameters

• Formula: C40 H38 Cl2 Fe P2
• Calculated formula: C40 H38 Cl2 Fe P2
• SMILES: [Fe](Cl)(Cl)([P](c1ccccc1)(c1ccccc1)CCc1ccccc1)[P](c1ccccc1)(c1ccccc1)CCc1ccccc1
• Title of publication: Iron catalysed Negishi cross-coupling using simple ethyl-monophosphines.
• Authors of publication: Brown, Caleb A.; Nile, Terence A.; Mahon, Mary F.; Webster, Ruth L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 27
• Pages of publication: 12189 - 12195
• a: 9.4059 ± 0.0004 Å
• b: 10.4593 ± 0.0005 Å
• c: 19.1213 ± 0.0008 Å
• α: 89.049 ± 0.004°
• β: 84.88 ± 0.004°
• γ: 68.014 ± 0.004°
• Cell volume: 1737.08 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No