Information card for entry 4133576

Structure parameters

• Formula: C39.25 H66 Fe N P2
• Calculated formula: C38 H63 Fe N P2
• SMILES: [FeH]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
• 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: 25.6211 ± 0.0003 Å
• b: 13.0431 ± 0.0002 Å
• c: 47.8048 ± 0.0007 Å
• α: 90°
• β: 102.544 ± 0.0013°
• γ: 90°
• Cell volume: 15594 ± 0.4 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No