Information card for entry 1508044

Structure parameters

• Common name: 12
• Formula: C39 H63 Fe N2 P3 Si2
• Calculated formula: C39 H63 Fe N2 P3 Si2
• SMILES: c12[Si]34[Fe]([P](c5c4cccc5)(C(C)C)C(C)C)([P](c4ccccc34)(C(C)C)C(C)C)([P](C(C)C)(c1cccc2)C(C)C)N=N[Si](C)(C)C
• 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: 12.8552 ± 0.0012 Å
• b: 18.869 ± 0.0018 Å
• c: 17.1044 ± 0.0016 Å
• α: 90°
• β: 92.116 ± 0.002°
• γ: 90°
• Cell volume: 4146.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1141
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No