Information card for entry 4126165

Structure parameters

• Formula: C36 H102 Fe4 N2 P4 Si4
• Calculated formula: C36 H102 Fe4 N2 P4 Si4
• SMILES: C[Si](C)(C)N([Fe]123[Fe]4567([P](CC)(CC)CC)([H]1)([P](CC)(CC)CC)[Fe]12([P](CC)(CC)CC)([P](CC)(CC)CC)([Fe]4(N([Si](C)(C)C)[Si](C)(C)C)([H]1)[H]7)([H]5)([H]6)[H]3)[Si](C)(C)C
• Title of publication: [Fe4] and [Fe6] Hydride Clusters Supported by Phosphines: Synthesis, Characterization, and Application in N2 Reduction.
• Authors of publication: Araake, Ryoichi; Sakadani, Kazuki; Tada, Mizuki; Sakai, Yoichi; Ohki, Yasuhiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 15
• Pages of publication: 5596 - 5606
• a: 12.824 ± 0.002 Å
• b: 19.427 ± 0.003 Å
• c: 12.822 ± 0.002 Å
• α: 90°
• β: 119.741 ± 0.004°
• γ: 90°
• Cell volume: 2773.6 ± 0.8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No