Information card for entry 4077742

Structure parameters

• Formula: C32 H43 Fe2 N3 O5 P2
• Calculated formula: C32 H43 Fe2 N3 O5 P2
• SMILES: [Fe]1234([Fe](C1[C]2(=[CH2]3)[P+](N(CC)CC)(N(CC)CC)N(CC)CC)(C#[O])(C#[O])(C#[O])[P]4(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Regioselective Addition of Tris(dialkylamino) Phosphines to [Fe2(CO)6(μ-PPh2){μ-η1:η2-(H)CCCH2}]: Novel P−C Coupling Reactions and Unusual Hydrocarbyl Rearrangements
• Authors of publication: Doherty, Simon; Waugh, Mark; Scanlan, Tom H.; Elsegood, Mark R. J.; Clegg, William
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 679
• a: 18.0652 ± 0.0017 Å
• b: 11.6135 ± 0.0011 Å
• c: 16.2378 ± 0.0014 Å
• α: 90°
• β: 90.638 ± 0.002°
• γ: 90°
• Cell volume: 3406.5 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• 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: 0.041
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No