Information card for entry 1544751

Structure parameters

• Common name: Compound 5
• Chemical name: [SiP(iPr)2P(NMe)]FeNH2
• Formula: C35 H53 Fe N2 P3 Si
• Calculated formula: C35 H53 Fe N2 P3 Si
• SMILES: [Fe]123([P](c4c([Si]3(c3c([P]1(C(C)C)C(C)C)cccc3)c1ccccc1[P]12CCN(CC1)C)cccc4)(C(C)C)C(C)C)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: 17.8087 ± 0.0005 Å
• b: 11.3207 ± 0.0003 Å
• c: 17.3127 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3490.36 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No