Information card for entry 7132126

Structure parameters

• Formula: C29 H45 B10 Cu N2 O2
• Calculated formula: C29 H45 B10 Cu N2 O2
• SMILES: [Cu](=C1N(c2c(C)cc(cc2C)C)C(=O)C(C(=O)N1c1c(cc(cc1C)C)C)(C)C)[C]1234[C]567(C(C)C)[BH]891[BH]1%105[BH]5%11%12[BH]%1361[BH]16%12[BH]%12%145[BH]8%10%11[BH]29%12[BH]46%14[BH]37%131
• Title of publication: Highly phosphorescent Carbene-Metal-Carboranyl complexes of Copper(I) and Gold(I)
• Authors of publication: Powley, Samuel L.; Riley, Charlotte; Cho, Hwan-Hee; Phuoc, Nguyen Le; Greenham, N. C.; Linnolahti, Mikko; Romanov, Alexander S.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 10.9247 ± 0.0002 Å
• b: 26.7491 ± 0.0004 Å
• c: 11.4847 ± 0.0002 Å
• α: 90°
• β: 97.26 ± 0.002°
• γ: 90°
• Cell volume: 3329.22 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No