Information card for entry 4126167

Structure parameters

• Formula: C31 H82 Fe4 N4 Si8
• Calculated formula: C31 H82 Fe4 N4 Si8
• SMILES: [Fe]123456789([Fe]%10([Fe]%111([Fe]2([N]%11([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)([N]%10([Si](C)(C)C)[Si](C)(C)C)([H]8)[H]9)N([Si](C)(C)C)[Si](C)(C)C)[c]1([cH]3[cH]4[cH]5[cH]6[cH]71)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: 56.57 ± 0.02 Å
• b: 9.416 ± 0.003 Å
• c: 20.221 ± 0.009 Å
• α: 90°
• β: 109.6 ± 0.001°
• γ: 90°
• Cell volume: 10147 ± 7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No