Information card for entry 7716132

Structure parameters

• Formula: C42 H35 Cl2 F6 Fe2 O2 P3
• Calculated formula: C42 H35 Cl2 F6 Fe2 O2 P3
• SMILES: ClCCl.[P](F)(F)(F)(F)(F)[F-].[Fe]12345678([c]9([cH]7[cH]5[cH]6[cH]39)[P]([Fe]3567(C#[O])(C#[O])[cH]9[cH]5[cH]6[cH]7[cH]39)(c3ccccc3)c3ccccc3)[c]3([cH]1[cH]4[cH]8[cH]23)P(c1ccccc1)c1ccccc1
• Title of publication: Amine-catalyzed substitution in CpFe(CO)₂I by phosphine and bisphosphine ligands.
• Authors of publication: Kosińska, Aneta; Jamroz, Daria; Rybarczyk-Pirek, Agnieszka J; Wojtulewski, Sławomir; Palusiak, Marcin; Zakrzewski, Janusz; Rudolf, Bogna
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 23
• Pages of publication: 9732 - 9740
• a: 13.2746 ± 0.0009 Å
• b: 10.8531 ± 0.0007 Å
• c: 27.8509 ± 0.0018 Å
• α: 90°
• β: 91.081 ± 0.007°
• γ: 90°
• Cell volume: 4011.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1719
• Residual factor for significantly intense reflections: 0.1159
• Weighted residual factors for significantly intense reflections: 0.3093
• Weighted residual factors for all reflections included in the refinement: 0.3366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No