Information card for entry 4340315

Structure parameters

• Formula: C39 H51 Cu Fe N2 O2
• Calculated formula: C39 H51 Cu Fe N2 O2
• SMILES: [Cu]12([Fe]3456([c]7([c]6([c]5([c]4([c]37C)C)C)C)C)(C1=O)C2=O)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(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: 10.3665 ± 0.0004 Å
• b: 11.7857 ± 0.0005 Å
• c: 16.5689 ± 0.0006 Å
• α: 84.196 ± 0.003°
• β: 82.224 ± 0.003°
• γ: 64.322 ± 0.004°
• Cell volume: 1805.59 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0498
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No