Information card for entry 4077743

Structure parameters

• Formula: C33 H43 Fe2 N3 O6 P2
• Calculated formula: C33 H43 Fe2 N3 O6 P2
• SMILES: [Fe]123([Fe]4([C]2(=[CH2]1)C=C(O4)[P+](N(CC)CC)(N(CC)CC)N(CC)CC)(C#[O])(C#[O])[P]3(c1ccccc1)c1ccccc1)(C#[O])(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: 16.136 ± 0.004 Å
• b: 14.227 ± 0.003 Å
• c: 31.614 ± 0.007 Å
• α: 90°
• β: 95.183 ± 0.006°
• γ: 90°
• Cell volume: 7228 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No