Information card for entry 1508040

Structure parameters

• Common name: 9a
• Formula: C78 H51 B F15 Fe N2 P3 Si
• Calculated formula: C78 H51 B F15 Fe N2 P3 Si
• SMILES: [Fe]123([P](c4c([Si]3(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)cccc4)(c1ccccc1)c1ccccc1)[NH2]N[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1ccccc1
• 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: 19.2563 ± 0.0006 Å
• b: 14.1012 ± 0.0004 Å
• c: 24.8052 ± 0.0008 Å
• α: 90°
• β: 103.907 ± 0.002°
• γ: 90°
• Cell volume: 6538.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0938
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No