Information card for entry 4068647

Structure parameters

• Formula: C27 H25 Fe O P
• Calculated formula: C27 H25 Fe O P
• SMILES: C1(CC1)[Fe]1234(C#[O])([cH]5[cH]1[cH]2[cH]3[cH]45)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: C−C Coupling Constants,JCC, Are Reliable Probes for α-C−C Agostic Structures
• Authors of publication: Boulho, Cédric; Keys, Tracy; Coppel, Yannick; Vendier, Laure; Etienne, Michel; Locati, Abel; Bessac, Fabienne; Maseras, Feliu; Pantazis, Dimitrios A.; McGrady, John E.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 4
• Pages of publication: 940
• a: 7.717 ± 0.0006 Å
• b: 15.73 ± 0.0011 Å
• c: 9.0033 ± 0.0008 Å
• α: 90°
• β: 96.142 ± 0.003°
• γ: 90°
• Cell volume: 1086.62 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No