Information card for entry 7039074

Structure parameters

• Formula: C33 H33 Fe P
• Calculated formula: C33 H33 Fe P
• SMILES: [Fe]12345678(P9C([CH]1=[C]2([CH]3=[C]49c1ccccc1)c1ccccc1)c1ccccc1)[c]1([c]5([c]6([c]7([c]81C)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: 8.55009 ± 0.00011 Å
• b: 19.9687 ± 0.0003 Å
• c: 15.16204 ± 0.00017 Å
• α: 90°
• β: 91.5613 ± 0.0011°
• γ: 90°
• Cell volume: 2587.72 ± 0.06 ų
• Cell temperature: 123 ± 0.14 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: 0.0363
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No