Information card for entry 4068023

Structure parameters

• Formula: C67 H58 B Cu O P4
• Calculated formula: C67 H58 B Cu O P4
• SMILES: [Cu]12([P](C[B](C[P]1(c1ccccc1)c1ccccc1)(C[P]2(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: [(PhBP3)Cu(PPh3)] as a Surrogate of TpxCuL in Homogeneous Catalysis (PhBP3= PhB(CH2PPh2)3; Tpx= Hydrotrispyrazolylborate)
• Authors of publication: Ángeles Fuentes, M.; Álvarez, Eleuterio; Caballero, Ana; Pérez, Pedro J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 959
• a: 20.377 ± 0.0019 Å
• b: 17.9161 ± 0.0017 Å
• c: 33.864 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12363 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No