Information card for entry 7716133

Structure parameters

• Formula: C32 H29 Fe I O P2
• Calculated formula: C32 H29 Fe I O P2
• SMILES: [I-].[Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)([cH]1[cH]3[cH]4[cH]2[cH]51)C#[O]
• 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: 9.7064 ± 0.0002 Å
• b: 14.0307 ± 0.0002 Å
• c: 23.7668 ± 0.0005 Å
• α: 90°
• β: 118.778 ± 0.003°
• γ: 90°
• Cell volume: 2836.98 ± 0.12 ų
• Cell temperature: 100.1 ± 0.9 K
• Ambient diffraction temperature: 100.1 ± 0.9 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: 0.0238
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No