Information card for entry 4086104

Structure parameters

• Common name: gww_3_30_tol_pent_neg32C
• Formula: C41 H49 Au Fe N2 O2
• Calculated formula: C41 H49 Au Fe N2 O2
• SMILES: [Au]([Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O])=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C
• Title of publication: Experimental and Computational Characterization of the Transition State for C‒X Bimetallic Oxidative Addition at a Cu‒Fe Reaction Center
• Authors of publication: Karunananda, Malkanthi K.; Parmelee, Sean R.; Waldhart, Greyson W.; Mankad, Neal P.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 15
• Pages of publication: 3857
• a: 10.0164 ± 0.0012 Å
• b: 12.5848 ± 0.0016 Å
• c: 17.369 ± 0.002 Å
• α: 105.799 ± 0.004°
• β: 91.742 ± 0.004°
• γ: 112.001 ± 0.004°
• Cell volume: 1931.7 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No