Information card for entry 4134219

Structure parameters

• Formula: C49 H71 Fe N4 O2 Y
• Calculated formula: C49 H71 Fe N4 O2 Y
• SMILES: [Y]123456789([O]=N[Fe]%10(N(c%11c(C(C)C)cccc%11C(C)C)C(=CC(=[N]%10c%10c(cccc%10C(C)C)C(C)C)C)C)N=[O]1)([c]1([c]2([c]7([c]9([c]31C)C)C)C)C)[c]1([c]6([c]8([c]5([c]41C)C)C)C)C
• Title of publication: Coupling of Nitric Oxide and Release of Nitrous Oxide from Rare-Earth-Dinitrosyliron Complexes.
• Authors of publication: Bar, Arun K.; Heras Ojea, María José; Tang, Jinkui; Layfield, Richard A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 14.1543 ± 0.0008 Å
• b: 19.3278 ± 0.0008 Å
• c: 21.0046 ± 0.0009 Å
• α: 100.68 ± 0.004°
• β: 109.484 ± 0.005°
• γ: 92.982 ± 0.004°
• Cell volume: 5283 ± 0.5 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: 0.0887
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No