Information card for entry 4081142

Structure parameters

• Common name: IPrCuFp
• Formula: C34 H41 Cu Fe N2 O2
• Calculated formula: C34 H41 Cu Fe N2 O2
• SMILES: [Cu]1([Fe]2345([cH]6[cH]2[cH]3[cH]4[cH]56)(C1=O)C#[O])=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(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: 10.2547 ± 0.0008 Å
• b: 20.513 ± 0.0016 Å
• c: 15.2239 ± 0.0012 Å
• α: 90°
• β: 94.57 ± 0.001°
• γ: 90°
• Cell volume: 3192.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No