Information card for entry 4133575

Structure parameters

• Formula: C45 H69 Fe N P2
• Calculated formula: C45 H69 Fe N P2
• 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: 23.62428 ± 0.00011 Å
• b: 23.62428 ± 0.00011 Å
• c: 15.31409 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8546.89 ± 0.09 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No