Information card for entry 2019943

Structure parameters

• Chemical name: [1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene-2κ<i>C</i>^2^]dicarbonyl-1κ<i>C</i>-(1η^5^-cyclopentadienyl)gold(0)iron(II)(<i>Au</i>—<i>Fe</i>) benzene trisolvate
• Formula: C52 H59 Au Fe N2 O2
• Calculated formula: C52 H59 Au Fe N2 O2
• SMILES: [Au]([Fe]1234(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: The first example of a two-coordinated Au^I^ atom bonded to an Fe^II^ atom and an N-heterocyclic carbene (NHC) ligand
• Authors of publication: Bechtoldt, Alexander; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• a: 10.0579 ± 0.0004 Å
• b: 16.3027 ± 0.0006 Å
• c: 16.7074 ± 0.0006 Å
• α: 110.037 ± 0.003°
• β: 104.524 ± 0.003°
• γ: 103.208 ± 0.003°
• Cell volume: 2337.83 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0356
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes