Information card for entry 1544753

Structure parameters

• Common name: Compound 3
• Chemical name: {[SiP(iPr)2P(NMe)]FeNH3}{BArF4}
• Formula: C69 H71 B F24 Fe N2 O0.5 P3 Si
• Calculated formula: C69 H71 B F24 Fe N2 O0.5 P3 Si
• SMILES: [Fe]123([P](c4c([Si]3(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]32CCN(C)CC3)cccc1)cccc4)(C(C)C)C(C)C)[NH3].FC(F)(F)c1cc(cc(c1)[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F.O(CC)CC
• 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: 13.2134 ± 0.0006 Å
• b: 16.5453 ± 0.0008 Å
• c: 19.1158 ± 0.0009 Å
• α: 107.944 ± 0.003°
• β: 103.367 ± 0.003°
• γ: 104.913 ± 0.003°
• Cell volume: 3616.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No