Information card for entry 4514704

Structure parameters

• Formula: C84 H130 Fe2 K4 N4 O6 P6
• Calculated formula: C84 H130 Fe2 K4 N4 O6 P6
• SMILES: [Fe]12([P](c3ccccc3[P]2(c2ccccc2)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)[N]12[K]([O]3CCCC3)([O]3CCCC3)[N]#1[K]([O]1CCCC1)[N]1([Fe]34[P](c5ccccc5[P]4(c4ccccc4)c4c([P]3(C(C)C)C(C)C)cccc4)(C(C)C)C(C)C)[K]([O]3CCCC3)([O]3CCCC3)[N]#1[K]2[O]1CCCC1
• Title of publication: Light Enhanced Fe-Mediated Nitrogen Fixation: Mechanistic Insights Regarding H₂ Elimination, HER, and NH₃ Generation.
• Authors of publication: Schild, Dirk J.; Peters, Jonas C.
• Journal of publication: ACS catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 4286 - 4295
• a: 14.6713 ± 0.0013 Å
• b: 16.6256 ± 0.0009 Å
• c: 18.7129 ± 0.0012 Å
• α: 90°
• β: 102.506 ± 0.003°
• γ: 90°
• Cell volume: 4456.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No