Information card for entry 1568450

Structure parameters

• Formula: C51 H64 Fe2 N4
• Calculated formula: C51 H64 Fe2 N4
• SMILES: [Fe]123(N(C(=C(C(=[N]3c3c(cccc3C)C)C)C)C)c3c(cccc3C)C)[Fe]3(N(C(=C(C(=[N]3c3c(cccc3C)C)C)C)C)c3c(cccc3C)C)([H]1)[H]2.c1(ccccc1)C
• Title of publication: Dynamic effects on ligand field from rapid hydride motion in an iron(ii) dimer with an S = 3 ground state
• Authors of publication: McWilliams, Sean F.; Mercado, Brandon Q.; MacLeod, K. Cory; Fataftah, Majed S.; Tarrago, Maxime; Wang, Xiaoping; Bill, Eckhard; Ye, Shengfa; Holland, Patrick L.
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2303 - 2312
• a: 11.8026 ± 0.0003 Å
• b: 10.9628 ± 0.0003 Å
• c: 17.4178 ± 0.0005 Å
• α: 90°
• β: 94.36 ± 0.003°
• γ: 90°
• Cell volume: 2247.16 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.6 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No