Information card for entry 4126322

Structure parameters

• Formula: C44 H46 Br2 Fe N2 P4
• Calculated formula: C44 H46 Br2 Fe N2 P4
• SMILES: Br[Fe]123(Br)[P](c4ccccc4)(c4ccccc4)CC[P]42CN(c2ccccc2)C[P]3(CN(c2ccccc2)C4)CC[P]1(c1ccccc1)c1ccccc1
• Title of publication: Catalytic N2 Reduction to Silylamines and Thermodynamics of N2 Binding at Square Planar Fe.
• Authors of publication: Prokopchuk, Demyan E.; Wiedner, Eric S.; Walter, Eric D.; Popescu, Codrina V.; Piro, Nicholas A.; Kassel, W. Scott; Bullock, R. Morris; Mock, Michael T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 27
• Pages of publication: 9291 - 9301
• a: 11.2513 ± 0.0009 Å
• b: 15.1785 ± 0.0012 Å
• c: 46.44 ± 0.004 Å
• α: 90°
• β: 96.374 ± 0.004°
• γ: 90°
• Cell volume: 7881.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0863
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2221
• Weighted residual factors for all reflections included in the refinement: 0.2297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No