Information card for entry 4119470

Structure parameters

• Formula: C36 H54 B Cu P3
• Calculated formula: C36 H54 B Cu P3
• SMILES: [Cu]123[P](c4c(cccc4)[B]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2ccccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: A Polar Copper-Boron One-Electron σ-Bond
• Authors of publication: Marc-Etienne Moret; Limei Zhang; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3792 - 3795
• a: 10.9624 ± 0.0004 Å
• b: 11.1511 ± 0.0004 Å
• c: 16.6631 ± 0.0007 Å
• α: 77.562 ± 0.002°
• β: 78.236 ± 0.002°
• γ: 61.599 ± 0.002°
• Cell volume: 1737.48 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No