Information card for entry 4134759

Structure parameters

• Formula: C76 H96 Fe2 N8 O2 P2
• Calculated formula: C76 H96 Fe2 N8 O2 P2
• SMILES: [Fe]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)[N]4=C(c5[n]1c(cc(c5)C(C)(C)C)C(=[N]2CCC[N]1[Fe]2([P](c5ccccc5)(c5ccccc5)c5ccccc5)([n]5c(C=1C)cc(cc5C(=[N]2CCC4)C)C(C)(C)C)[N]#[N]3)C)C.O(CC)CC.O(CC)CC
• Title of publication: Mimicking the Constrained Geometry of a Nitrogen-Fixation Intermediate.
• Authors of publication: Liu, Tianchang; Gau, Michael R.; Tomson, Neil C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 10.6831 ± 0.0002 Å
• b: 16.4143 ± 0.0004 Å
• c: 20.2856 ± 0.0004 Å
• α: 91.674 ± 0.002°
• β: 98.011 ± 0.001°
• γ: 98.486 ± 0.002°
• Cell volume: 3479.41 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0672
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No