Information card for entry 4126146

Structure parameters

• Formula: C64 H90 B2 Cu2 N4 Si2
• Calculated formula: C64 H90 B2 Cu2 N4 Si2
• SMILES: [Cu]1(C#C[Si](C)(C)C)[B]2([B]1([Cu]2C#C[Si](C)(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 21.5235 ± 0.0009 Å
• b: 12.3413 ± 0.0005 Å
• c: 25.5747 ± 0.0011 Å
• α: 90°
• β: 110.501 ± 0.001°
• γ: 90°
• Cell volume: 6363.1 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0358
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No