Information card for entry 7120481

Structure parameters

• Chemical name: Et2CAAC-CuTp
• Formula: C31 H45 B Cu N7
• Calculated formula: C31 H45 B Cu N7
• SMILES: [BH]12n3ccc[n]3[Cu](=C3C(CC(C)(C)N3c3c(cccc3C(C)C)C(C)C)(CC)CC)([n]3cccn13)[n]1cccn21
• Title of publication: Phosphorescent 2‑, 3‑ and 4‑coordinate cyclic (alkyl)(amino)carbene (CAAC) Cu(I) complexes
• Authors of publication: Hamze, Rasha; jazzar, rodolphe fouad rené; Soleilhavoup, Michele; Djurovich, Peter Ivan; Bertrand, Guy; Thompson, Mark
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.467 ± 0.003 Å
• b: 18.45 ± 0.005 Å
• c: 18.9 ± 0.005 Å
• α: 90°
• β: 102.788 ± 0.004°
• γ: 90°
• Cell volume: 3219.3 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0367
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No