Information card for entry 1508049

Structure parameters

• Common name: 5
• Formula: C48 H78 Fe N2 Na O3 P3 Si
• Calculated formula: C48 H78 Fe N2 Na O3 P3 Si
• SMILES: [Fe]123([P](c4c([Si]3(c3ccccc3[P]1(C(C)C)C(C)C)c1ccccc1[P]2(C(C)C)C(C)C)cccc4)(C(C)C)C(C)C)[N]#[N][Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 17.9312 ± 0.0003 Å
• b: 17.9312 ± 0.0003 Å
• c: 13.1252 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3654.73 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No