Information card for entry 4069925

Structure parameters

• Formula: C13 H19 Fe O4 P Se
• Calculated formula: C13 H19 Fe O4 P Se
• SMILES: [Fe]1234(P(=[Se])(OCCC)OCCC)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O]
• Title of publication: Reactivities of Secondary Phosphine Selenides Cp(CO)2FeP(Se)(OR)2: Formation of a Diiodine Charge Transfer Adduct and Se-Methylation
• Authors of publication: Chiou, Ling-Song; Fang, Ching-Shiang; Sarkar, Bijay; Liu, Ling-Kang; Leong, Max K.; Liu, C. W.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 4958
• a: 7.5177 ± 0.0012 Å
• b: 8.8367 ± 0.0014 Å
• c: 26.176 ± 0.004 Å
• α: 90°
• β: 91.059 ± 0.003°
• γ: 90°
• Cell volume: 1738.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0891
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No