Information card for entry 7120480

Structure parameters

• Chemical name: AdCAAC-CuTp
• Formula: C36 H49 B Cu N7
• Calculated formula: C36 H49 B Cu N7
• SMILES: [BH]1(n2cccn2)n2ccc[n]2[Cu](=C2C3(C4CC5CC3CC(C5)C4)CC(C)(C)N2c2c(cccc2C(C)C)C(C)C)[n]2cccn12
• 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: 16.66 ± 0.002 Å
• b: 10.3541 ± 0.0014 Å
• c: 19.178 ± 0.003 Å
• α: 90°
• β: 93.52 ± 0.002°
• γ: 90°
• Cell volume: 3302 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No