Information card for entry 7039078

Structure parameters

• Formula: C45 H42 Fe P2
• Calculated formula: C45 H42 Fe P2
• SMILES: [Fe]12345678(C9(P(P(c%10ccccc%10)c%10ccccc%10)[C]4(=[CH]3[C]2(=[CH]19)c1ccccc1)c1ccccc1)c1ccccc1)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
• Title of publication: Reaction of a 2,4,6-triphenylphosphinine ferrate anion with electrophiles: a new route to phosphacyclohexadienyl complexes.
• Authors of publication: Hoidn, Christian M.; Wolf, Robert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8875 - 8884
• a: 20.8847 ± 0.0005 Å
• b: 8.53295 ± 0.00015 Å
• c: 22.0647 ± 0.0005 Å
• α: 90°
• β: 116.708 ± 0.003°
• γ: 90°
• Cell volume: 3512.59 ± 0.16 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No