Information card for entry 1508050

Structure parameters

• Common name: 5'
• Formula: C64 H110 Fe N2 Na O11 P3 Si
• Calculated formula: C64 H110 Fe N2 Na O11 P3 Si
• SMILES: [Fe]123([P](C(C)C)(C(C)C)c4c([Si]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2ccccc2[P]1(C(C)C)C(C)C)cccc4)[N]#N.[Na]123456([O]7CC[O]1CC[O]3CC[O]2CC7)[O]1CC[O]4CC[O]6CC[O]5CC1.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: 10.914 ± 0.002 Å
• b: 27.66 ± 0.005 Å
• c: 22.517 ± 0.004 Å
• α: 90°
• β: 90.607 ± 0.006°
• γ: 90°
• Cell volume: 6797 ± 2 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: 0.1271
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.2289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No