Information card for entry 1544754

Structure parameters

• Common name: Compound 6'
• Chemical name: {[SiP(NMe)3]FeN2}{Na(THF)3}
• Formula: C45 H69 Fe N5 Na O3 P3 Si
• Calculated formula: C45 H69 Fe N5 Na O3 P3 Si
• SMILES: [Fe]1234[P]5(c6c([Si]3(c3c([P]72CC[N]([Na]([N]#[N]4)([O]2CCCC2)([O]2CCCC2)[O]2CCCC2)(CC7)C)cccc3)c2c([P]31CCN(CC3)C)cccc2)cccc6)CCN(CC5)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: 16.278 ± 0.003 Å
• b: 12.177 ± 0.002 Å
• c: 24.314 ± 0.004 Å
• α: 90°
• β: 90.733 ± 0.005°
• γ: 90°
• Cell volume: 4819.1 ± 1.4 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: 0.0996
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2229
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No