Information card for entry 1544756

Structure parameters

• Common name: Compound 4
• Chemical name: {]SiP(iPr)2P(NMe)]FeN2H4}{BArF4}
• Formula: C73 H82 B F24 Fe N3 O1.5 P3 Si
• Calculated formula: C73 H82 B F24 Fe N3 O1.5 P3 Si
• SMILES: [Fe]123([P](c4ccccc4[Si]3(c3c([P]42CCN(CC4)C)cccc3)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)[NH2]N.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O(CC)CC.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: 12.6269 ± 0.0013 Å
• b: 16.1557 ± 0.0017 Å
• c: 20.397 ± 0.002 Å
• α: 86.951 ± 0.005°
• β: 77.672 ± 0.005°
• γ: 72.605 ± 0.005°
• Cell volume: 3878.8 ± 0.7 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: 0.0743
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No