Information card for entry 4083590

Structure parameters

• Formula: C36 H52 Cl2 Fe2 O4 P2
• Calculated formula: C36 H52 Cl2 Fe2 O4 P2
• SMILES: [Fe]1(Cl)([P](c2occc2)(c2occc2)[c]23[c]4([Fe]56789%102([cH]4[cH]5[cH]3%10)[cH]2[cH]8[cH]9[cH]7[cH]62)[C@H]([P]1(C(C)(C)C)C(C)(C)C)C)Cl.O1CCCC1.O1CCCC1
• Title of publication: Synthesis and Hydrogenation Activity of Iron Dialkyl Complexes with Chiral Bidentate Phosphines
• Authors of publication: Hoyt, Jordan M.; Shevlin, Michael; Margulieux, Grant W.; Krska, Shane W.; Tudge, Matthew T.; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 20
• Pages of publication: 5781
• a: 9.2216 ± 0.0003 Å
• b: 13.1775 ± 0.0006 Å
• c: 30.7399 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3735.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No