Information card for entry 4079271

Structure parameters

• Formula: C46 H34 Cl Fe N O3 P2
• Calculated formula: C46 H34 Cl Fe N O3 P2
• SMILES: [Fe]123([P](c4c([C@H](O2)[C@@H](N3c2ccc(Cl)cc2)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)cccc4)(c1ccccc1)c1ccccc1)(C#[O])C#[O].[Fe]123([P](c4c([C@@H](O2)[C@H](N3c2ccc(Cl)cc2)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)cccc4)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: C2-Symmetric Iron(II) Diphosphine‒Dialkoxide Dicarbonyl and Related Complexes
• Authors of publication: Lei, Hao; Royer, Aaron M.; Rauchfuss, Thomas B.; Gray, Danielle
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6408
• a: 16.6352 ± 0.0007 Å
• b: 12.8715 ± 0.0005 Å
• c: 17.8274 ± 0.0008 Å
• α: 90°
• β: 93.907 ± 0.002°
• γ: 90°
• Cell volume: 3808.3 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No