Information card for entry 4126145

Structure parameters

• Formula: C54 H72 B2 Cl3 Cu3 N4
• Calculated formula: C54 H72 B2 Cl3 Cu3 N4
• SMILES: [B]123(=C4N(C=CN4c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)[Cu]4(Cl)[Cu]51(Cl)[B]24(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[Cu]35Cl
• Title of publication: Strongly Phosphorescent Transition Metal π-Complexes of Boron-Boron Triple Bonds.
• Authors of publication: Braunschweig, Holger; Dellermann, Theresa; Dewhurst, Rian D.; Hupp, Benjamin; Kramer, Thomas; Mattock, James D.; Mies, Jan; Phukan, Ashwini K.; Steffen, Andreas; Vargas, Alfredo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 13
• Pages of publication: 4887 - 4893
• a: 14.408 ± 0.003 Å
• b: 15.791 ± 0.004 Å
• c: 24.221 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5510.7 ± 1.9 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.084
• 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