Information card for entry 7062326

Structure parameters

• Formula: C21 H25 Fe O4 P Se
• Calculated formula: C21 H25 Fe O4 P Se
• SMILES: [Se]=P1(C(=O)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]%10[cH]9[cH]8[cH]72)[C@@]2(O[C@]3(O[C@](O[C@@]1(C3)C)(C2)C)C)C.[Se]=P1(C(=O)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]%10[cH]9[cH]8[cH]72)[C@]2(O[C@@]3(O[C@@](O[C@]1(C3)C)(C2)C)C)C
• 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: 7.5245 ± 0.0004 Å
• b: 8.1925 ± 0.0004 Å
• c: 18.4052 ± 0.001 Å
• α: 78.114 ± 0.002°
• β: 82.669 ± 0.002°
• γ: 63.498 ± 0.002°
• Cell volume: 992.76 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.018
• Residual factor for significantly intense reflections: 0.0175
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No