Information card for entry 4340314

Structure parameters

• Formula: C33 H39 Cu Fe N2 O2
• Calculated formula: C33 H39 Cu Fe N2 O2
• SMILES: [Cu]12([Fe]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)(C1=O)C2=O)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Small Molecule Activation Chemistry of Cu-Fe Heterobimetallic Complexes Toward CS2 and N2O.
• Authors of publication: Jayarathne, Upul; Parmelee, Sean R.; Mankad, Neal P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7730 - 7737
• a: 16.1443 ± 0.0002 Å
• b: 17.4185 ± 0.0003 Å
• c: 22.8343 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6421.22 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No