Information card for entry 1508042

Structure parameters

• Common name: 10
• Formula: C60 H47 Fe N2 P3 Si
• Calculated formula: C60 H47 Fe N2 P3 Si
• SMILES: [Fe]123([P](c4ccccc4)(c4ccccc4)c4ccccc4[Si]3(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)N=Nc1ccccc1
• 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: 22.9376 ± 0.0005 Å
• b: 12.8125 ± 0.0003 Å
• c: 36.9247 ± 0.001 Å
• α: 90°
• β: 102.808 ± 0.001°
• γ: 90°
• Cell volume: 10581.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1207
• Residual factor for significantly intense reflections: 0.1175
• Weighted residual factors for significantly intense reflections: 0.3787
• Weighted residual factors for all reflections included in the refinement: 0.3823
• Goodness-of-fit parameter for all reflections included in the refinement: 3.612
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No