Information card for entry 7062323

Structure parameters

• Formula: C31 H39 Fe O P
• Calculated formula: C31 H39 Fe O P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)P(C12CC3CC(CC(C1)C3)C2)C12CC3CC(CC(C1)C3)C2)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Assessing the role of substituents in ferrocene acylphosphines and their impact on gold-catalysed reactions
• Authors of publication: Vosáhlo, Petr; Štěpnička, Petr
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 9
• Pages of publication: 4510 - 4520
• a: 10.8579 ± 0.0005 Å
• b: 6.7355 ± 0.0003 Å
• c: 34.0959 ± 0.0015 Å
• α: 90°
• β: 98.833 ± 0.003°
• γ: 90°
• Cell volume: 2463.98 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No