Information card for entry 7116351

Structure parameters

• Formula: C52 H53 Fe O P3
• Calculated formula: C52 H53 Fe O P3
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)C#CP(=O)(c1ccccc1C)c1ccccc1C
• Title of publication: Easy and quantitative access to Fe(II) and Fe(III) di(aryl)alkynylphosphine oxides featuring [Fe(dppe)Cp*] endgroups: terminal P[double bond, length as m-dash]O functionality blocks the dimerisation of the Fe(III) derivatives
• Authors of publication: Ayham Tohme; Charles T. Hagen; Stephanie Essafi (nee Labouille); Arnaud Bondon; Thierry Roisnel; Duncan Carmichael; Frederic Paul
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1316
• a: 42.0668 ± 0.001 Å
• b: 8.5013 ± 0.0002 Å
• c: 25.591 ± 0.0006 Å
• α: 90°
• β: 111.301 ± 0.001°
• γ: 90°
• Cell volume: 8526.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No