Information card for entry 4133574

Structure parameters

• Formula: C42 H73 Fe N P2 Si
• Calculated formula: C42 H73 Fe N P2 Si
• SMILES: [Fe]12([P](Cc3cc(cc4c5c(n2c34)c(cc(c5)C(C)(C)C)C[P]1(C(C)(C)C)C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)C[Si](C)(C)C
• Title of publication: Taking Solution Proton NMR to Its Extreme: Prediction and Detection of a Hydride Resonance in an Intermediate-Spin Iron Complex.
• Authors of publication: Ott, Jonas C.; Wadepohl, Hubert; Enders, Markus; Gade, Lutz H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 50
• Pages of publication: 17413 - 17417
• a: 16.2359 ± 0.0003 Å
• b: 16.4096 ± 0.0003 Å
• c: 17.4876 ± 0.0003 Å
• α: 90°
• β: 111.339 ± 0.002°
• γ: 90°
• Cell volume: 4339.71 ± 0.15 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No