Information card for entry 1508036

Structure parameters

• Common name: 7a
• Formula: C98 H81 B F24 Fe N O3 P3 Si
• Calculated formula: C98 H81 B F24 Fe N O3 P3 Si
• SMILES: [Fe]123([NH3])[P](c4c([Si]3(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)cccc4)(c1ccccc1)c1ccccc1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O1CCCC1.O1CCCC1.O1CCCC1
• 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: 13.2539 ± 0.0003 Å
• b: 16.3059 ± 0.0003 Å
• c: 21.3757 ± 0.0004 Å
• α: 90°
• β: 90.561 ± 0.001°
• γ: 90°
• Cell volume: 4619.43 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0915
• 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: Yes
• Has Fobs: No