Information card for entry 7131071

Structure parameters

• Common name: Graham185b (Subhash)
• Formula: C39 H57 F Fe N2 O P2
• Calculated formula: C39 H57 F Fe N2 O P2
• SMILES: [FeH]123([P](C4N5C=2N2C(=C5C=C(C=4)C(C)(C)C)C=C(C=C2[P]1(C(C)C)C(C)C)C(C)(C)C)(C(C)C)C(C)C)[O]=C(c1c3cc(F)cc1)C
• Title of publication: Formation of distinct iron hydrides <i>via</i> mechanistic divergence in directed C-H Bond activation of aryl ketones, esters and amides.
• Authors of publication: Garhwal, Subhash; Panda, Jatin; Fridman, Natalia; Karton, Amir; de Ruiter, Graham
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 4
• Pages of publication: 426 - 429
• a: 12.662 ± 0.003 Å
• b: 28.146 ± 0.006 Å
• c: 11.75 ± 0.003 Å
• α: 90°
• β: 110.244 ± 0.006°
• γ: 90°
• Cell volume: 3928.8 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1386
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No