Information card for entry 4333151

Structure parameters

• Formula: C13 H19 Fe O4 P Se
• Calculated formula: C13 H19 Fe O4 P Se
• SMILES: [Se]=P([Fe]1234([cH]5[cH]4[cH]3[cH]1[cH]25)(C#[O])C#[O])(OC(C)C)OC(C)C
• Title of publication: Novel Metalloreagent Cp(CO)2FeP(Se)(OR)2Produced from P−Se Bond Cleavage in the Thermal Reaction of [CpFe(CO)2]2with Phosphor-1,1-diselenolates
• Authors of publication: Liu, C. W.; Chen, Jem-Min; Santra, Bidyut Kumar; Wen, Sung-Yin; Liaw, Ben-Jie; Wang, Ju-Chun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 22
• Pages of publication: 8820 - 8822
• a: 8.6127 ± 0.0003 Å
• b: 27.0926 ± 0.001 Å
• c: 29.4857 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6880.2 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No