Information card for entry 7040706

Structure parameters

• Formula: C44 H48 F3 Fe N O3 P2 S Si2
• Calculated formula: C44 H48 F3 Fe N O3 P2 S Si2
• SMILES: [Fe](OS(=O)(=O)C(F)(F)F)([C](=P(c1ccccc1)(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Three and four coordinate Fe carbodiphosphorane complexes.
• Authors of publication: Pranckevicius, Conor; Iovan, Diana A.; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 42
• Pages of publication: 16820 - 16825
• a: 11.2805 ± 0.0011 Å
• b: 19.2156 ± 0.0016 Å
• c: 21.726 ± 0.002 Å
• α: 90°
• β: 103.818 ± 0.004°
• γ: 90°
• Cell volume: 4573.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No