Information card for entry 7126100

Structure parameters

• Formula: C34 H47 N4 Re
• Calculated formula: C34 H47 N4 Re
• SMILES: [Re]12345([N](c6c(C(C)C)cccc6C(C)C)=C(C)CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)([N]#N)[cH]1[cH]2[cH]3[cH]5[cH]41
• Title of publication: Electron acceptors promote proton-hydride tautomerism in low valent rhenium β-diketiminates.
• Authors of publication: Lohrey, Trevor D.; Fostvedt, Jade I.; Bergman, Robert G.; Arnold, John
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 26
• Pages of publication: 3761 - 3764
• a: 13.0017 ± 0.0005 Å
• b: 17.4412 ± 0.0005 Å
• c: 13.855 ± 0.0005 Å
• α: 90°
• β: 98.992 ± 0.004°
• γ: 90°
• Cell volume: 3103.22 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No