Information card for entry 1544752

Structure parameters

• Common name: Compound 6
• Chemical name: {[SiP(iPr)2P(NMe)]FeN2}{Na(THF)2}
• Formula: C43 H65 Fe N3 Na O2 P3 Si
• Calculated formula: C43 H65 Fe N3 Na O2 P3 Si
• SMILES: CC([P]1(c2c([Si]34c5c([P]6(CCN(CC6)C)[Fe]14([P](c1c3cccc1)(C(C)C)C(C)C)[N]#[N][Na]([O]1CCCC1)[O]1CCCC1)cccc5)cccc2)C(C)C)C
• Title of publication: Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation.
• Authors of publication: Creutz, Sidney E.; Peters, Jonas C.
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 2321 - 2328
• a: 13.454 ± 0.005 Å
• b: 10.208 ± 0.004 Å
• c: 32.264 ± 0.014 Å
• α: 90°
• β: 90.86 ± 0.008°
• γ: 90°
• Cell volume: 4431 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1237
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.1956
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No