Information card for entry 4126147

Structure parameters

• Formula: C60 H78 B2 Cl2 Cu2 N4
• Calculated formula: C60 H78 B2 Cl2 Cu2 N4
• SMILES: [Cu]1(Cl)[B]2(=C3N(C=CN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)[B]1([Cu]2Cl)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1
• 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: 14.58 ± 0.007 Å
• b: 16.059 ± 0.009 Å
• c: 24.981 ± 0.013 Å
• α: 90°
• β: 93.26 ± 0.04°
• γ: 90°
• Cell volume: 5840 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No