Information card for entry 4340317

Structure parameters

• Common name: IMesCuCp*
• Formula: C33.5 H45 Cu N2
• Calculated formula: C31 H39 Cu N2
• SMILES: [Cu]1234(=C5N(C=CN5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)[c]5([c]1([c]2([c]3([c]45C)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: 8.4518 ± 0.0017 Å
• b: 22.254 ± 0.006 Å
• c: 17.184 ± 0.004 Å
• α: 90°
• β: 98.131 ± 0.007°
• γ: 90°
• Cell volume: 3199.6 ± 1.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• 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: 0.0808
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No