Information card for entry 1568449

Structure parameters

• Formula: C51 H62.15 D1.85 Fe2 N4
• Calculated formula: C51 H62.15 D1.85 Fe2 N4
• 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: 11.8009 ± 0.0005 Å
• b: 10.9639 ± 0.0004 Å
• c: 17.4087 ± 0.0007 Å
• α: 90°
• β: 94.329 ± 0.004°
• γ: 90°
• Cell volume: 2245.98 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.6 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No