Information card for entry 1544760

Structure parameters

• Common name: Compound 3'
• Chemical name: {[SiP(NMe)3]FeNH3}{BArF4}
• Formula: C69 H70 B F24 Fe N4 O P3 Si
• Calculated formula: C69 H70 B F24 Fe N4 O P3 Si
• 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: 17.5105 ± 0.0012 Å
• b: 20.6792 ± 0.0014 Å
• c: 22.9097 ± 0.0016 Å
• α: 102.798 ± 0.003°
• β: 94.824 ± 0.003°
• γ: 111.77 ± 0.003°
• Cell volume: 7385 ± 0.9 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: 0.0929
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No