Information card for entry 1544755

Structure parameters

• Chemical name: [SiP(iPr)2P(NMe)]Fe(N2)(H)
• Formula: C35 H53 Fe N3 P3 Si
• Calculated formula: C35 H52 Fe N3 P3 Si
• SMILES: [FeH]123([P](c4c([Si]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2c([P]31CCN(C)CC3)cccc2)cccc4)(C(C)C)C(C)C)[N]#N
• 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: 10.4778 ± 0.001 Å
• b: 17.2329 ± 0.0017 Å
• c: 20.001 ± 0.002 Å
• α: 92.885 ± 0.004°
• β: 96.497 ± 0.003°
• γ: 98.431 ± 0.003°
• Cell volume: 3541.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0883
• 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