Information card for entry 4081143

Structure parameters

• Common name: SIMesCuFp
• Formula: C28 H31 Cu Fe N2 O2
• Calculated formula: C28 H31 Cu Fe N2 O2
• SMILES: [Cu]1([Fe]2345([cH]6[cH]2[cH]3[cH]4[cH]56)(C1=O)C#[O])=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Heterobimetallic Complexes with Polar, Unsupported Cu‒Fe and Zn‒Fe Bonds Stabilized by N-Heterocyclic Carbenes
• Authors of publication: Jayarathne, Upul; Mazzacano, Thomas J.; Bagherzadeh, Sharareh; Mankad, Neal P.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 14
• Pages of publication: 3986
• a: 8.232 ± 0.002 Å
• b: 9.071 ± 0.002 Å
• c: 18.483 ± 0.005 Å
• α: 88.105 ± 0.004°
• β: 80.824 ± 0.004°
• γ: 70.841 ± 0.004°
• Cell volume: 1286.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No