Information card for entry 1544758

Structure parameters

• Common name: Compound 1'
• Chemical name: [SiP(NMe)3]FeCl
• Formula: C39 H51 Cl Fe N3 P3 Si
• Calculated formula: C39 H47 Cl Fe N3 P3 Si
• SMILES: [Fe]123(Cl)[P]4(CCN(CC4)C)c4c([Si]3(c3c([P]51CCN(CC5)C)cccc3)c1ccccc1[P]12CCN(CC1)C)cccc4.c1ccccc1
• 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: 38.962 ± 0.002 Å
• b: 11.0406 ± 0.0006 Å
• c: 18.1487 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7806.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No