Information card for entry 7130528

Structure parameters

• Formula: C49 H44 D3 Fe N5
• Calculated formula: C49 H44 D3 Fe N5
• SMILES: [Fe]12([N]#CC([2H])([2H])[2H])(=C3N(c4ccccc4N3c3c1c(N1c4ccccc4N(C=21)c1c(C)cc(C)cc1C)ccc3)c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• Title of publication: γ-Agostic interactions in (MesCCC)Fe–Mes(L) complexes
• Authors of publication: Najera, Daniel C.; Peñas-Defrutos, Marconi N.; García-Melchor, Max; Fout, Alison R.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.5262 ± 0.0002 Å
• b: 18.7664 ± 0.0004 Å
• c: 18.3183 ± 0.0004 Å
• α: 90°
• β: 93.69 ± 0.001°
• γ: 90°
• Cell volume: 3954.13 ± 0.14 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No