Information card for entry 1508052

Structure parameters

• Common name: 6a-OTf
• Formula: C55 H48 F3 Fe N2 O3 P2 S Si
• Calculated formula: C59 H50 F3 Fe N2 O4 P3 S Si
• SMILES: [Fe]123(NN)[P](c4c([Si]3(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)cccc4)(c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-].C1CCCO1
• Title of publication: Triggering N(2) uptake via redox-induced expulsion of coordinated NH(3) and N(2) silylation at trigonal bipyramidal iron.
• Authors of publication: Lee, Yunho; Mankad, Neal P.; Peters, Jonas C.
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 558 - 565
• a: 13.7155 ± 0.0015 Å
• b: 18.226 ± 0.002 Å
• c: 21.536 ± 0.002 Å
• α: 95.141 ± 0.002°
• β: 94.656 ± 0.002°
• γ: 95.372 ± 0.002°
• Cell volume: 5316.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2505
• Weighted residual factors for all reflections included in the refinement: 0.2729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No